1,3-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 785170
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc2n(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H17N5O3/c1-10-4-5-13-18-11(9-21(13)8-10)7-17-15(23)12-6-14(22)20(3)16(24)19(12)2/h4-6,8-9H,7H2,1-3H3,(H,17,23)
• InChIKey: BCPYMQXAGNJUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.728576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99589723
• LogD (pH = 7.4): -0.28516188
• Log P: -0.2579089
• 摩尔折射率: 88.7969 cm^3
• 极化性: 32.50055 Å^3
• 极化表面积: 87.02 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: 0.76
• LOG S: -2.24
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 3