1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 536937
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N3CC(O)CCC3)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: OC1CCCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H23N5O/c1-23-18-16(12-20-23)19(24-11-5-8-15(25)13-24)22-17(21-18)10-9-14-6-3-2-4-7-14/h2-4,6-7,12,15,25H,5,8-11,13H2,1H3
• InChIKey: INLDERLZRQTUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0422444
• LogD (pH = 7.4): 3.1441536
• Log P: 3.145622
• 摩尔折射率: 110.0989 cm^3
• 极化性: 37.309338 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4