2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 463843
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1cc(nc(c1)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-13-8-16(9-14(2)21-13)19(25)23(11-15-4-3-7-20-10-15)12-17-5-6-18(24)22-17/h3-4,7-10,17H,5-6,11-12H2,1-2H3,(H,22,24)/t17-/m0/s1
• InChIKey: FQKMWPBUHUANHK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.849725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01184985
• LogD (pH = 7.4): 0.12975305
• Log P: 0.13173968
• 摩尔折射率: 94.3707 cm^3
• 极化性: 36.02236 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -0.53
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5