N-[(4,6-dimethylpyridin-3-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 820967
• 分子式: C16H20FN5
• 平均质量: 301.3619032
• 单一同位素质量: 301.17027389
• SMILES: n1c(c(cnc1NCc1c(cc(nc1)C)C)F)N1CCCC1
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H20FN5/c1-11-7-12(2)18-8-13(11)9-19-16-20-10-14(17)15(21-16)22-5-3-4-6-22/h7-8,10H,3-6,9H2,1-2H3,(H,19,20,21)
• InChIKey: ZYERHRXZNIPAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.007507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.647023
• LogD (pH = 7.4): 2.567462
• Log P: 2.6038926
• 摩尔折射率: 87.45 cm^3
• 极化性: 31.19231 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.77
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4