1-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 765968
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1N1CCC(CC1)C(O)CC)c1ccncc1)n(nc2)C
• Canonical SMILES: CCC(C1CCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1)O
• InChI: InChI=1S/C19H24N6O/c1-3-16(26)13-6-10-25(11-7-13)19-15-12-21-24(2)18(15)22-17(23-19)14-4-8-20-9-5-14/h4-5,8-9,12-13,16,26H,3,6-7,10-11H2,1-2H3
• InChIKey: ZVRBCPBHASHLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 1-{1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}propan-1-ol
• 别名: 1-{1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• 极化性: 39.09115 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.955721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4353511
• LogD (pH = 7.4): 2.4580414
• Log P: 2.4583378
• 摩尔折射率: 123.3874 cm^3

Provided by Chembridge

• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.53