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

• ChemBase编号: 458480
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(c(cn1)F)N(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C19H24FN5/c1-6-16-12(3)14-8-11(2)7-13(17(14)23-16)9-21-19-22-10-15(20)18(24-19)25(4)5/h7-8,10,23H,6,9H2,1-5H3,(H,21,22,24)
• InChIKey: ZATOLILOEJGXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.439376
• LogD (pH = 7.4): 4.6158295
• Log P: 4.6186647
• 摩尔折射率: 103.2758 cm^3
• 极化性: 37.91221 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 4.3
• LOG S: -5.36
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5