N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 544492
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H20N4O3/c1-4-13-10(3)12-6-9(2)5-11(16(12)20-13)8-19-17(24)14-7-15(23)22-18(25)21-14/h5-7,20H,4,8H2,1-3H3,(H,19,24)(H2,21,22,23,25)
• InChIKey: RRYVMAZXNRIAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818178
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.761024
• LogD (pH = 7.4): 1.7451472
• Log P: 1.7612306
• 摩尔折射率: 95.4487 cm^3
• 极化性: 36.36351 Å^3
• 极化表面积: 103.09 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: 4
• Log P: 1.9
• LOG S: -3.31
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4