2-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 752042
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC(CC1)CCO)c(nn2C)C
• Canonical SMILES: OCCC1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-13-16-18(24(2)23-13)21-17(15-5-3-4-9-20-15)22-19(16)25-10-6-14(7-11-25)8-12-26/h3-5,9,14,26H,6-8,10-12H2,1-2H3
• InChIKey: BYZBMMFOSHECIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethanol
• 别名: 2-{1-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4888623
• LogD (pH = 7.4): 2.4897335
• Log P: 2.4897447
• 摩尔折射率: 123.3421 cm^3
• 极化性: 39.020348 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4