N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 660993
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H19N5O/c1-13-15(11-21-18(22-13)14-7-3-2-4-8-14)19(25)23-17-12-20-16-9-5-6-10-24(16)17/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,23,25)
• InChIKey: ZHRRLRVGHAMPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: 4-methyl-2-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.504331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8263001
• LogD (pH = 7.4): 2.4934037
• Log P: 2.5224617
• 摩尔折射率: 107.3002 cm^3
• 极化性: 36.48568 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3