N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 862227
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C16H17N5O3/c1-9-18-12-6-10(4-5-13(12)21(9)3)7-17-14(22)11-8-20(2)16(24)19-15(11)23/h4-6,8H,7H2,1-3H3,(H,17,22)(H,19,23,24)
• InChIKey: RFLGATXNAIWQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9293225
• LogD (pH = 7.4): -0.30333978
• Log P: -0.2701663
• 摩尔折射率: 86.5197 cm^3
• 极化性: 33.730385 Å^3
• 极化表面积: 96.33 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: -0.66
• LOG S: -2.33
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 3