2-(dimethylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 540391
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(nccc1)N(C)C)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: O=C(c1cccnc1N(C)C)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C14H22N4O/c1-18(2)13-12(6-4-9-16-13)14(19)17-10-7-11-5-3-8-15-11/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3,(H,17,19)/t11-/m0/s1
• InChIKey: MHDTVYFVVFOQKW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.227444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.714059
• LogD (pH = 7.4): -2.456198
• Log P: 0.693512
• 摩尔折射率: 77.4193 cm^3
• 极化性: 28.933657 Å^3
• 极化表面积: 57.26 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: 0.9
• LOG S: -1.88
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5