5-fluoro-N2-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 662861
• 分子式: C21H19F2N5
• 平均质量: 379.4058664
• 单一同位素质量: 379.16085207
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(c(cn1)F)NC)cc2)c1c(F)cccc1
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)c2ccccc2F)ncc1F
• InChI: InChI=1S/C21H19F2N5/c1-12-15-9-13(10-25-21-26-11-17(23)20(24-2)28-21)7-8-18(15)27-19(12)14-5-3-4-6-16(14)22/h3-9,11,27H,10H2,1-2H3,(H2,24,25,26,28)
• InChIKey: APRNXHATUHFOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4-methylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.991189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2481146
• LogD (pH = 7.4): 4.454368
• Log P: 4.4578223
• 摩尔折射率: 109.5562 cm^3
• 极化性: 41.294254 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 4.13
• LOG S: -5.49
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5