2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 839736
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C(=O)(c1cc(ncc1)NC)NCC[C@H]1NCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C13H20N4O/c1-14-12-9-10(4-7-16-12)13(18)17-8-5-11-3-2-6-15-11/h4,7,9,11,15H,2-3,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
• InChIKey: GSGJBGLKLPSVKF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.339173
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2799168
• LogD (pH = 7.4): -3.0902565
• Log P: 0.058246266
• 摩尔折射率: 73.1845 cm^3
• 极化性: 27.092867 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 0.7
• LOG S: -1.61
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5