1,7-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide

• ChemBase编号: 571264
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)NCc1nc3n(c1)cc(cc3)C)cc(n2)C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cc(C)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H18N6O3/c1-10-4-5-14-22-12(9-25(14)8-10)7-20-17(26)13-6-11(2)21-16-15(13)18(27)23-19(28)24(16)3/h4-6,8-9H,7H2,1-3H3,(H,20,26)(H,23,27,28)
• InChIKey: CCZFUIBXNSWAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxamide
• 别名: 1,7-dimethyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.959325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43899566
• LogD (pH = 7.4): 0.2601988
• Log P: 0.2991553
• 摩尔折射率: 102.6252 cm^3
• 极化性: 37.25549 Å^3
• 极化表面积: 108.7 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: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.49
• 极化表面积: 114.15 Å^2
• 可自由旋转的化学键: 3