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

• ChemBase编号: 564977
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-4-16-13(3)15-10-12(2)9-14(19(15)22-16)11-21-17(25)5-7-24-8-6-18(26)23-20(24)27/h6,8-10,22H,4-5,7,11H2,1-3H3,(H,21,25)(H,23,26,27)
• InChIKey: CZSDGCYKGQHYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0722528
• LogD (pH = 7.4): 2.0704148
• Log P: 2.072276
• 摩尔折射率: 103.8241 cm^3
• 极化性: 40.04344 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6