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

• ChemBase编号: 497580
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H20N4O2/c1-12-10-13(2)22(18(24)20-12)9-7-19-17(23)15-5-4-14-6-8-21(3)16(14)11-15/h4-6,8,10-11H,7,9H2,1-3H3,(H,19,23)
• InChIKey: ZTANSRINBRLAML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.2338927
• 摩尔折射率: 94.3184 cm^3
• 极化性: 35.822357 Å^3
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.970466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2338922
• LogD (pH = 7.4): 1.2338927

Provided by Chembridge

• Log P: 0.86
• LOG S: -2.3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1