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

• ChemBase编号: 456694
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(nc(nc1N1CCC(CC1)CCO)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)CCO)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H25N5O/c1-3-4-14-18-15-13(11-17-20(15)2)16(19-14)21-8-5-12(6-9-21)7-10-22/h11-12,22H,3-10H2,1-2H3
• InChIKey: WFSADOHDEULPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethanol
• 别名: 2-[1-(1-methyl-6-propyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2602563
• LogD (pH = 7.4): 2.360105
• Log P: 2.3615403
• 摩尔折射率: 99.7207 cm^3
• 极化性: 33.318512 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: 0.57
• LOG S: -1.9
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5