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

• ChemBase编号: 832758
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cc1c(=O)[nH]c(=O)[nH]c1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H22N4O3/c1-13-8-16(11-24-19(28)10-17-12-25-23(30)27-22(17)29)21-18(9-13)14(2)20(26-21)15-6-4-3-5-7-15/h3-9,12,26H,10-11H2,1-2H3,(H,24,28)(H2,25,27,29,30)
• InChIKey: UKPLUDFOFHFBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673666
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.4985955
• LogD (pH = 7.4): 2.496344
• Log P: 2.4986243
• 摩尔折射率: 114.1069 cm^3
• 极化性: 45.547363 Å^3
• 极化表面积: 103.09 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: 4
• Log P: 3.16
• LOG S: -4.83
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 5