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

• ChemBase编号: 793491
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-5-16-13(4)15-7-11(2)6-14(18(15)22-16)8-21-17(25)10-24-9-12(3)19(26)23-20(24)27/h6-7,9,22H,5,8,10H2,1-4H3,(H,21,25)(H,23,26,27)
• InChIKey: JBKAKHFCOQDPCW-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-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001416
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2308004
• LogD (pH = 7.4): 2.2297404
• Log P: 2.230814
• 摩尔折射率: 103.4818 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5