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

• ChemBase编号: 486075
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c12c(CN(c3nc(c(cn3)C)N)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C17H17FN6/c1-11-6-20-17(22-16(11)19)23-9-13-7-21-24(15(13)10-23)8-12-2-4-14(18)5-3-12/h2-7H,8-10H2,1H3,(H2,19,20,22)
• InChIKey: NRFQENUZPPIZQG-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}-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-methylpyrimidin-4-amine
• 别名: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6930544
• LogD (pH = 7.4): 2.7072275
• Log P: 2.8062549
• 摩尔折射率: 103.9291 cm^3
• 极化性: 32.963837 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.85
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3