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

• ChemBase编号: 483654
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c12c(CN(c3cc(ncn3)NC(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(Nc1ncnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6/c1-13(2)24-18-7-19(22-12-21-18)25-10-15-8-23-26(17(15)11-25)9-14-3-5-16(20)6-4-14/h3-8,12-13H,9-11H2,1-2H3,(H,21,22,24)
• InChIKey: RGRNVTRWVPMVHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.937756
• LogD (pH = 7.4): 3.1559808
• Log P: 3.2835922
• 摩尔折射率: 113.9162 cm^3
• 极化性: 36.70475 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5