N2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 847396
• 分子式: C17H24FN5
• 平均质量: 317.4043632
• 单一同位素质量: 317.20157401
• SMILES: n1c(c(cnc1NCC(c1c(C)cccc1)N(C)C)F)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNc1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C17H24FN5/c1-12-8-6-7-9-13(12)15(22(2)3)11-20-17-19-10-14(18)16(21-17)23(4)5/h6-10,15H,11H2,1-5H3,(H,19,20,21)
• InChIKey: OBHUUWRFRUAWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.404708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30167684
• LogD (pH = 7.4): 2.0217643
• Log P: 3.362809
• 摩尔折射率: 95.1637 cm^3
• 极化性: 34.401257 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.8
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6