N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 731216
• 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)NC(c1nc2c([nH]1)cccc2)C)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H17N5O3/c1-9(14-18-10-6-4-5-7-11(10)19-14)17-15(23)12-8-13(22)21(3)16(24)20(12)2/h4-9H,1-3H3,(H,17,23)(H,18,19)
• InChIKey: YCQUDWYXCJUSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.394402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17953286
• LogD (pH = 7.4): 0.28746134
• Log P: 0.28908306
• 摩尔折射率: 87.1309 cm^3
• 极化性: 33.888992 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 3