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

• ChemBase编号: 344379
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-11-19-12(9-16(22)20-11)7-8-18-17(23)14-10-21(2)15-6-4-3-5-13(14)15/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,19,20,22)
• InChIKey: SEVJVIXDWLEFNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.288232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5945174
• LogD (pH = 7.4): 0.5896739
• Log P: 0.5946158
• 摩尔折射率: 89.3329 cm^3
• 极化性: 33.984974 Å^3
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.11
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4