84936-78-7
5-PYRIMIDINECARBOXAMIDE, N-(8-BENZYL-3-BETA-NORTROPANYL)-2-(DIMETHYLAM INO)-4-METHOXY-, MONOMALEATE
Name5-PYRIMIDINECARBOXAMIDE, N-(8-BENZYL-3-BETA-NORTROPANYL)-2-(DIMETHYLAM INO)-4-METHOXY-, MONOMALEATE
FormulaC22 H29 N5 O2 . C4 H4 O4
1Identification
【Name】
5-PYRIMIDINECARBOXAMIDE, N-(8-BENZYL-3-BETA-NORTROPANYL)-2-(DIMETHYLAM INO)-4-METHOXY-, MONOMALEATE
【CAS】
【MDL】
MFCD01689743
【English Synonyms】
【Formula】
C22 H29 N5 O2 . C4 H4 O4
【MolWeight】
511.576
【Inchi】
InChI=1S/C22H29N5O2.C4H4O4/c1-26(2)22-23-13-19(21(25-22)29-3)20(28)24-16-11-17-9-10-18(12-16)27(17)14-15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-8,13,16-18H,9-12,14H2,1-3H3,(H,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,17-,18+;
【InChIKey】
InChIKey=MQKYGNMDUJLAPE-CVQJKXBESA-N
【SMILES】
CN(C)c1ncc(c(n1)OC)C(=O)N[C@H]2C[C@@H]3CC[C@H](C2)N3Cc4ccccc4.C(=C\C(=O)O)\C(=O)O
【MOL File】
5-PYRIMIDINECARBOXAM….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-PYRIMIDINECARBOXAMIDE, N-(8-BENZYL-3-BETA-NORTROPANYL)-2-(DIMETHYLAM INO)-4-METHOXY-, MONOMALEATE.cml