2-(5-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 443337
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H23N7O/c1-23-17-14(9-19-23)18(22-16(21-17)12-4-2-3-5-12)24-10-13-8-20-25(6-7-26)15(13)11-24/h8-9,12,26H,2-7,10-11H2,1H3
• InChIKey: RKBBZJJACUNMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7408236
• LogD (pH = 7.4): 1.7409388
• Log P: 1.7409402
• 摩尔折射率: 122.1141 cm^3
• 极化性: 37.081364 Å^3
• 极化表面积: 84.89 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: -0.46
• LOG S: -2.69
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4