2-(1H-1,3-benzodiazol-1-yl)-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 819278
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(cnc2c1cccc2)CC(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-11-19-12(8-15(22)20-11)6-7-17-16(23)9-21-10-18-13-4-2-3-5-14(13)21/h2-5,8,10H,6-7,9H2,1H3,(H,17,23)(H,19,20,22)
• InChIKey: QQKPDTGYVOQPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.288312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.672983
• LogD (pH = 7.4): -0.4078436
• Log P: -0.39748758
• 摩尔折射率: 85.9853 cm^3
• 极化性: 33.390617 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.49
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5