2-(methylamino)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 765317
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(nc(cs1)CNC(=O)c1cc(ncc1)NC)N1CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H19N5OS/c1-16-13-8-11(4-5-17-13)14(21)18-9-12-10-22-15(19-12)20-6-2-3-7-20/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,21)
• InChIKey: HUGGGWAQPDNKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.117077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4644667
• LogD (pH = 7.4): 1.5586022
• Log P: 1.5599545
• 摩尔折射率: 89.1252 cm^3
• 极化性: 32.263817 Å^3
• 极化表面积: 70.15 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: -2.28
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5