2-[4-(4,4-difluoropiperidin-1-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine

• ChemBase编号: 637907
• 分子式: C17H18F2N6
• 平均质量: 344.3618264
• 单一同位素质量: 344.15610105
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC(CC1)(F)F)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C17H18F2N6/c1-11-13-15(24(2)23-11)21-14(12-5-3-4-8-20-12)22-16(13)25-9-6-17(18,19)7-10-25/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: LSUKZTVMRHIUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,4-difluoropiperidin-1-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• IUPAC传统名: 2-[4-(4,4-difluoropiperidin-1-yl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• 别名: 4-(4,4-difluoropiperidin-1-yl)-1,3-dimethyl-6-pyridin-2-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): 3.2379868
• LogD (pH = 7.4): 3.2388499
• Log P: 3.238861
• 摩尔折射率: 111.7244 cm^3
• 极化性: 34.147064 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: 1.09
• LOG S: -4.42
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2