2-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 790249
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c12c(CN(c3c4c(ncn3)CCC4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc2c1CCC2
• InChI: InChI=1S/C14H17N5O/c20-5-4-19-13-8-18(7-10(13)6-17-19)14-11-2-1-3-12(11)15-9-16-14/h6,9,20H,1-5,7-8H2
• InChIKey: FXJSDZMEJDHYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(6,7-dihydro-5H-cyclopenta[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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4883467
• LogD (pH = 7.4): 0.76235044
• Log P: 0.7672979
• 摩尔折射率: 88.1622 cm^3
• 极化性: 27.913378 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.4
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3