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

• ChemBase编号: 533721
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c12c(CN(c3nc(ccn3)NC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CNc1ccnc(n1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6/c1-19-16-6-7-20-17(22-16)23-10-13-8-21-24(15(13)11-23)9-12-2-4-14(18)5-3-12/h2-8H,9-11H2,1H3,(H,19,20,22)
• InChIKey: VTITXFNEXQEHKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.415927
• LogD (pH = 7.4): 2.4662564
• Log P: 2.5945377
• 摩尔折射率: 104.3813 cm^3
• 极化性: 33.038 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.13
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4