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

• ChemBase编号: 780597
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c12c(CN(c3nc(nc(c3)NC3CC3)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C14H19N7O/c15-14-18-12(17-10-1-2-10)5-13(19-14)20-7-9-6-16-21(3-4-22)11(9)8-20/h5-6,10,22H,1-4,7-8H2,(H3,15,17,18,19)
• InChIKey: QCYRSNNYOORFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384988
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0427322
• LogD (pH = 7.4): 0.15171754
• Log P: 0.26835668
• 摩尔折射率: 98.0697 cm^3
• 极化性: 30.372034 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 0.75
• LOG S: -2.04
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5