5-fluoro-N4,N4-dimethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 533533
• 分子式: C12H15FN6
• 平均质量: 262.2861032
• 单一同位素质量: 262.13422273
• SMILES: n1c(c(cnc1NCc1ncc(nc1)C)F)N(C)C
• Canonical SMILES: Cc1ncc(nc1)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C12H15FN6/c1-8-4-15-9(5-14-8)6-16-12-17-7-10(13)11(18-12)19(2)3/h4-5,7H,6H2,1-3H3,(H,16,17,18)
• InChIKey: QLUWPVVRZYTYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.301974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37409753
• LogD (pH = 7.4): 0.54573387
• Log P: 0.54847324
• 摩尔折射率: 72.1887 cm^3
• 极化性: 25.630915 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.72
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4