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

• ChemBase编号: 605853
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c12c(CN(c3nc(nc(c3)OC(C)C)N)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-12(2)27-18-7-17(23-19(21)24-18)25-10-14-8-22-26(16(14)11-25)9-13-3-5-15(20)6-4-13/h3-8,12H,9-11H2,1-2H3,(H2,21,23,24)
• InChIKey: CYNLSZFSUXMVML-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-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-isopropoxypyrimidin-2-amine
• 别名: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-isopropoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.331852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3014617
• LogD (pH = 7.4): 3.415765
• Log P: 3.503003
• 摩尔折射率: 114.832 cm^3
• 极化性: 37.41447 Å^3
• 极化表面积: 82.09 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: 1
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5