N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 449808
• 分子式: C23H21FN4O2
• 平均质量: 404.4368432
• 单一同位素质量: 404.16485415
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1c(=O)[nH]c(nc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H21FN4O2/c1-13-18-9-15(11-26-21(29)10-16-12-25-14(2)27-23(16)30)7-8-20(18)28-22(13)17-5-3-4-6-19(17)24/h3-9,12,28H,10-11H2,1-2H3,(H,26,29)(H,25,27,30)
• InChIKey: QRFXARMKWXPUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4739966
• LogD (pH = 7.4): 2.4685326
• Log P: 2.4741118
• 摩尔折射率: 112.6625 cm^3
• 极化性: 44.788982 Å^3
• 极化表面积: 86.35 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: 3.14
• LOG S: -4.83
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5