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

• ChemBase编号: 835364
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H19N5O4/c1-21(16(24)11-9-22(2)17(25)20-15(11)23)7-6-14-18-12-5-4-10(26-3)8-13(12)19-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)(H,20,23,25)
• InChIKey: VQGCXVOIPCTILF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6976694
• LogD (pH = 7.4): -0.26279765
• Log P: -0.2407231
• 摩尔折射率: 92.5686 cm^3
• 极化性: 36.42515 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5