2-(methylamino)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 762066
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12n(c(cn1)CNC(=O)c1cc(ncc1)NC)cccc2C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C16H17N5O/c1-11-4-3-7-21-13(9-19-15(11)21)10-20-16(22)12-5-6-18-14(8-12)17-2/h3-9H,10H2,1-2H3,(H,17,18)(H,20,22)
• InChIKey: LFSFGIZCDRQYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.3470545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.016493104
• LogD (pH = 7.4): 0.7959035
• Log P: 0.8413246
• 摩尔折射率: 87.7932 cm^3
• 极化性: 31.402266 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.2
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4