4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methoxypyrimidin-2-amine

• ChemBase编号: 409138
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c12c(CN(c3nc(nc(c3)OC)N)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(nc(n1)N)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O/c1-25-16-6-15(21-17(19)22-16)23-9-12-7-20-24(14(12)10-23)8-11-2-4-13(18)5-3-11/h2-7H,8-10H2,1H3,(H2,19,21,22)
• InChIKey: VTRHGJSROZQXFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4793737
• LogD (pH = 7.4): 2.6303954
• Log P: 2.7296197
• 摩尔折射率: 105.6646 cm^3
• 极化性: 33.75035 Å^3
• 极化表面积: 82.09 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: 2.03
• LOG S: -3.42
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 4