1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4,4-difluoropiperidine

• ChemBase编号: 685223
• 分子式: C14H16F2N4
• 平均质量: 278.3004464
• 单一同位素质量: 278.13430297
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CC1)(F)F
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H16F2N4/c1-9-7-10(2)19-12-11(9)13(18-8-17-12)20-5-3-14(15,16)4-6-20/h7-8H,3-6H2,1-2H3
• InChIKey: ZAXJGCYZCWSGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4,4-difluoropiperidine
• 别名: 4-(4,4-difluoropiperidin-1-yl)-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9410722
• LogD (pH = 7.4): 2.9493055
• Log P: 2.9494116
• 摩尔折射率: 74.1938 cm^3
• 极化性: 27.07426 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.2
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 1