N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 661220
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: N1(C(=O)CC(NC(=O)c2cc(ncc2)NC)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-20-16-8-12(6-7-21-16)18(25)22-14-9-17(24)23(11-14)10-13-4-2-3-5-15(13)19/h2-8,14H,9-11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: BBVQVSWBACTGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3737671
• LogD (pH = 7.4): 1.4679369
• Log P: 1.4692909
• 摩尔折射率: 97.9017 cm^3
• 极化性: 36.426586 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.07
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4