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

• ChemBase编号: 668739
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ncccc1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc(nc1)N(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23(2)17-8-6-14(11-21-17)19(26)24(12-15-5-3-4-10-20-15)13-16-7-9-18(25)22-16/h3-6,8,10-11,16H,7,9,12-13H2,1-2H3,(H,22,25)/t16-/m0/s1
• InChIKey: KWNOBXWESBIRDI-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5353044
• LogD (pH = 7.4): 0.6513194
• Log P: 0.65297264
• 摩尔折射率: 99.4076 cm^3
• 极化性: 37.321384 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -0.78
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6