2-(5-{6-tert-butyl-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: 763230
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H23N7O/c1-17(2,3)16-20-14-12(8-18-22(14)4)15(21-16)23-9-11-7-19-24(5-6-25)13(11)10-23/h7-8,25H,5-6,9-10H2,1-4H3
• InChIKey: LHMHWMISETUOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-tert-butyl-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-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(6-tert-butyl-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): 1.9607042
• LogD (pH = 7.4): 1.960809
• Log P: 1.9608103
• 摩尔折射率: 119.2153 cm^3
• 极化性: 35.96592 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: -0.73
• LOG S: -2.38
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4