2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 549249
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cnc(nc1)NCC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN5O/c1-3-25-23-27-12-17(13-28-23)22(30)26-11-15-4-9-20-19(10-15)14(2)21(29-20)16-5-7-18(24)8-6-16/h4-10,12-13,29H,3,11H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: JGBKYDSJHAHSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.674232
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6789193
• LogD (pH = 7.4): 3.6790075
• Log P: 3.679009
• 摩尔折射率: 117.5562 cm^3
• 极化性: 45.18395 Å^3
• 极化表面积: 82.7 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: 3.7
• LOG S: -5.3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6