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

• ChemBase编号: 688045
• 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(cc2CNc1nc(c(cn1)F)NC)C)c1ccccc1
• Canonical SMILES: CNc1nc(NCc2cc(C)cc3c2[nH]c(c3C)c2ccccc2)ncc1F
• InChI: InChI=1S/C22H22FN5/c1-13-9-16(11-25-22-26-12-18(23)21(24-3)28-22)20-17(10-13)14(2)19(27-20)15-7-5-4-6-8-15/h4-10,12,27H,11H2,1-3H3,(H2,24,25,26,28)
• InChIKey: DENOLJSKOHJUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.61908
• LogD (pH = 7.4): 4.825093
• Log P: 4.8285418
• 摩尔折射率: 114.381 cm^3
• 极化性: 43.438103 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: 4.09
• LOG S: -5.43
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5