4-[4-(4,4-difluoropiperidin-1-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine

• ChemBase编号: 830795
• 分子式: C16H16F2N6
• 平均质量: 330.3352464
• 单一同位素质量: 330.14045098
• SMILES: c12c(nc(nc1N1CCC(CC1)(F)F)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)(F)F)c1ccncc1
• InChI: InChI=1S/C16H16F2N6/c1-23-14-12(10-20-23)15(24-8-4-16(17,18)5-9-24)22-13(21-14)11-2-6-19-7-3-11/h2-3,6-7,10H,4-5,8-9H2,1H3
• InChIKey: MHCKGUJVXXAHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4,4-difluoropiperidin-1-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• IUPAC传统名: 4-[4-(4,4-difluoropiperidin-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• 别名: 4-(4,4-difluoropiperidin-1-yl)-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6282587
• LogD (pH = 7.4): 2.6507266
• Log P: 2.65102
• 摩尔折射率: 107.5049 cm^3
• 极化性: 32.384308 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -3.85
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2