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

• ChemBase编号: 571013
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(N3CC(CO)CCC3)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: OCC1CCCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H25N5O/c1-24-19-17(12-21-24)20(25-11-5-8-16(13-25)14-26)23-18(22-19)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16,26H,5,8-11,13-14H2,1H3
• InChIKey: FUOVAIQZKNHMER-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-yl}methanol
• IUPAC传统名: {1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: {1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1086597
• LogD (pH = 7.4): 3.215192
• Log P: 3.2167358
• 摩尔折射率: 115.0389 cm^3
• 极化性: 39.151524 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5