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

• ChemBase编号: 478150
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-19(10-11-22-9-8-13-6-4-5-7-14(13)22)17(24)15-12-16(23)21(3)18(25)20(15)2/h4-9,12H,10-11H2,1-3H3
• InChIKey: QQHQADKLIBDENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9842559
• LogD (pH = 7.4): 0.9842561
• Log P: 0.9842561
• 摩尔折射率: 94.7558 cm^3
• 极化性: 36.599968 Å^3
• 极化表面积: 65.86 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: 0
• Log P: 1.78
• LOG S: -3.2
• 极化表面积: 69.24 Å^2
• 可自由旋转的化学键: 4