N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 586693
• 分子式: C21H17FN4O3
• 平均质量: 392.3830832
• 单一同位素质量: 392.12846864
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H17FN4O3/c1-11-15-8-12(10-23-20(28)17-9-18(27)26-21(29)25-17)2-7-16(15)24-19(11)13-3-5-14(22)6-4-13/h2-9,24H,10H2,1H3,(H,23,28)(H2,25,26,27,29)
• InChIKey: JZSISCAINXPWLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818184
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.2354474
• LogD (pH = 7.4): 2.2195706
• Log P: 2.2356539
• 摩尔折射率: 105.9639 cm^3
• 极化性: 41.575275 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: 2.29
• LOG S: -4.02
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 4