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

• ChemBase编号: 393019
• 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(ccn1)NC)cc2)c1ccc(cc1)F
• Canonical SMILES: CNc1ccnc(n1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5/c1-13-17-11-14(12-25-21-24-10-9-19(23-2)27-21)3-8-18(17)26-20(13)15-4-6-16(22)7-5-15/h3-11,26H,12H2,1-2H3,(H2,23,24,25,27)
• InChIKey: WHMRIQWZHYIMQO-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-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.811471
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0298486
• LogD (pH = 7.4): 4.1057644
• Log P: 4.31512
• 摩尔折射率: 109.3398 cm^3
• 极化性: 41.666607 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: 3.6
• LOG S: -4.91
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5