4-hydroxy-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 498310
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12n(cc(n1)CNC(=O)c1c(nc(nc1)c1cc(ccc1)C)O)ccc(c2)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCc1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C21H19N5O2/c1-13-4-3-5-15(8-13)19-22-11-17(21(28)25-19)20(27)23-10-16-12-26-7-6-14(2)9-18(26)24-16/h3-9,11-12H,10H2,1-2H3,(H,23,27)(H,22,25,28)
• InChIKey: YKLPSWOYPHNQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 40.17796 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.783373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6962361
• LogD (pH = 7.4): 4.245596
• Log P: 4.261101
• 摩尔折射率: 118.4541 cm^3

Provided by Chembridge

• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.86