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

• ChemBase编号: 417108
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c12c(CN(c3cc(ncn3)NCCO)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: OCCNc1ncnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN6O/c19-15-3-1-13(2-4-15)9-25-16-11-24(10-14(16)8-23-25)18-7-17(20-5-6-26)21-12-22-18/h1-4,7-8,12,26H,5-6,9-11H2,(H,20,21,22)
• InChIKey: WSDZMDQJNJCLAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585676
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47137764
• LogD (pH = 7.4): 1.6915033
• Log P: 1.8201071
• 摩尔折射率: 111.0411 cm^3
• 极化性: 35.5204 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.34
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6