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

• ChemBase编号: 643744
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-22-16-14(9-19-22)17(21-15(20-16)13-5-2-3-6-13)23-8-4-7-18(10-23,11-24)12-25/h9,13,24-25H,2-8,10-12H2,1H3
• InChIKey: GNCGQNVRRLNBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(hydroxymethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(hydroxymethyl)piperidin-3-yl)methanol
• 别名: [1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,3-piperidinediyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.699421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8201119
• LogD (pH = 7.4): 1.8201907
• Log P: 1.8201917
• 摩尔折射率: 108.4348 cm^3
• 极化性: 36.905777 Å^3
• 极化表面积: 87.3 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: 2
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4