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

• ChemBase编号: 592888
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)cc(c(nc1)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cnc(c(c1)C)C)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O2/c1-13-9-15(10-21-14(13)2)19(25)23(11-16-5-3-4-8-20-16)12-17-6-7-18(24)22-17/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,22,24)/t17-/m0/s1
• InChIKey: LBQMAIMNWRMKFV-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5026958
• LogD (pH = 7.4): 0.5940003
• Log P: 0.59526277
• 摩尔折射率: 94.2982 cm^3
• 极化性: 36.02321 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: -1.25
• LOG S: -0.61
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5