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

• ChemBase编号: 566416
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12n(ncc1CN1Cc3c(n(nc3)CCO)C1)c(cc(n2)C)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C16H20N6O/c1-11-5-12(2)22-16(19-11)14(7-18-22)9-20-8-13-6-17-21(3-4-23)15(13)10-20/h5-7,23H,3-4,8-10H2,1-2H3
• InChIKey: BQDANUXLOOJPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15063931
• LogD (pH = 7.4): 0.055385582
• Log P: 0.058760468
• 摩尔折射率: 110.2979 cm^3
• 极化性: 32.86377 Å^3
• 极化表面积: 71.48 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: -0.8
• LOG S: -1.1
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4