2-(dimethylamino)-4-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 381243
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12n(c(cn1)CNC(=O)c1c(nc(nc1)N(C)C)C)cccc2C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H20N6O/c1-11-6-5-7-23-13(8-18-15(11)23)9-19-16(24)14-10-20-17(22(3)4)21-12(14)2/h5-8,10H,9H2,1-4H3,(H,19,24)
• InChIKey: GYSRNLLZUHGISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.106264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22278586
• LogD (pH = 7.4): 0.9423661
• Log P: 0.9864511
• 摩尔折射率: 95.0732 cm^3
• 极化性: 34.128246 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.61
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4