N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 531810
• 分子式: C21H19ClFN5
• 平均质量: 395.8604632
• 单一同位素质量: 395.13130153
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(c(cn1)F)NC)Cl)c1ccccc1
• Canonical SMILES: CNc1nc(NCc2cc(Cl)cc3c2[nH]c(c3C)c2ccccc2)ncc1F
• InChI: InChI=1S/C21H19ClFN5/c1-12-16-9-15(22)8-14(10-25-21-26-11-17(23)20(24-2)28-21)19(16)27-18(12)13-6-4-3-5-7-13/h3-9,11,27H,10H2,1-2H3,(H2,24,25,26,28)
• InChIKey: HXMFNXVHPWLJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-fluoro-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.939589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.709706
• LogD (pH = 7.4): 4.915716
• Log P: 4.9191647
• 摩尔折射率: 114.1446 cm^3
• 极化性: 43.50731 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: 4.41
• LOG S: -5.85
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5