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

• ChemBase编号: 687500
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(c(cn1)C)N)cc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(c1C)cc(cc2)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C21H20FN5/c1-12-10-24-21(27-20(12)23)25-11-14-7-8-18-16(9-14)13(2)19(26-18)15-5-3-4-6-17(15)22/h3-10,26H,11H2,1-2H3,(H3,23,24,25,27)
• InChIKey: RTSWSRGNKIWACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.230296
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2907217
• LogD (pH = 7.4): 4.3621387
• Log P: 4.5268373
• 摩尔折射率: 108.8876 cm^3
• 极化性: 41.596565 Å^3
• 极化表面积: 79.62 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: 2
• 质子供体: 3
• Log P: 3.97
• LOG S: -5.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4