N2-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 525162
• 分子式: C16H20FN5
• 平均质量: 301.3619032
• 单一同位素质量: 301.17027389
• SMILES: n1c(c(cnc1NC(C1CC1)c1nc(ccc1)C)F)N(C)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H20FN5/c1-10-5-4-6-13(19-10)14(11-7-8-11)20-16-18-9-12(17)15(21-16)22(2)3/h4-6,9,11,14H,7-8H2,1-3H3,(H,18,20,21)
• InChIKey: HHDWMRVCEXUYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.803439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5896235
• LogD (pH = 7.4): 2.7560713
• Log P: 2.7586792
• 摩尔折射率: 86.0329 cm^3
• 极化性: 31.268818 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.48
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5