N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 582781
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1cc2c([nH]cc2)cc1)C)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H18N4O3/c1-10(11-4-5-13-12(8-11)6-7-18-13)19-16(23)14-9-15(22)21(3)17(24)20(14)2/h4-10,18H,1-3H3,(H,19,23)
• InChIKey: GKYXUUXDLSXTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8762311
• LogD (pH = 7.4): 0.8762312
• Log P: 0.8762312
• 摩尔折射率: 89.9048 cm^3
• 极化性: 34.756397 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.81
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 3