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

• ChemBase编号: 424882
• 分子式: C15H19FN6O
• 平均质量: 318.3493632
• 单一同位素质量: 318.16043748
• SMILES: n1c(N2Cc3c(C2)cnn3CCO)ncc(c1N1CCCC1)F
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H19FN6O/c16-12-8-17-15(19-14(12)20-3-1-2-4-20)21-9-11-7-18-22(5-6-23)13(11)10-21/h7-8,23H,1-6,9-10H2
• InChIKey: LBUCZCUWPPFXEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1213554
• LogD (pH = 7.4): 1.2196052
• Log P: 1.2210257
• 摩尔折射率: 97.8368 cm^3
• 极化性: 30.791962 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.86
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4