N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 499062
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H15N5O3/c1-8-3-4-9-10(5-8)17-12(16-9)7-20(2)14(22)11-6-13(21)19-15(23)18-11/h3-6H,7H2,1-2H3,(H,16,17)(H2,18,19,21,23)
• InChIKey: UYOIVYAPCNNSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26203084
• LogD (pH = 7.4): -0.011102996
• Log P: 0.010064159
• 摩尔折射率: 82.7815 cm^3
• 极化性: 31.97624 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.2
• LOG S: -2.97
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3