N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 515233
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(cc(n1)C)NC)cc2)c1ccc(cc1)F
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)c2ccc(cc2)F)nc(c1)C
• InChI: InChI=1S/C22H22FN5/c1-13-10-20(24-3)28-22(26-13)25-12-15-4-9-19-18(11-15)14(2)21(27-19)16-5-7-17(23)8-6-16/h4-11,27H,12H2,1-3H3,(H2,24,25,26,28)
• InChIKey: CVFRZGFTILSCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.947147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6249366
• LogD (pH = 7.4): 3.812038
• Log P: 4.4464903
• 摩尔折射率: 113.9313 cm^3
• 极化性: 43.432056 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: 4.06
• LOG S: -5.41
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5