N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 313599
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12n(c(cn1)CNC(=O)CC(=O)Nc1ccc(cc1)C)cccc2C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-13-5-7-15(8-6-13)22-18(25)10-17(24)20-11-16-12-21-19-14(2)4-3-9-23(16)19/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: QGRMPMFCJBJAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-N'-(4-methylphenyl)propanediamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.155631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2148123
• LogD (pH = 7.4): 1.9334549
• Log P: 1.9775387
• 摩尔折射率: 98.4349 cm^3
• 极化性: 36.177742 Å^3
• 极化表面积: 75.5 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: 1.9
• LOG S: -3.28
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5