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

• ChemBase编号: 369251
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: c12c(CN(c3cc(ncn3)N(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C18H19FN6/c1-23(2)17-7-18(21-12-20-17)24-10-14-8-22-25(16(14)11-24)9-13-3-5-15(19)6-4-13/h3-8,12H,9-11H2,1-2H3
• InChIKey: JJLOZMFOIJWSAQ-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,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N-dimethylpyrimidin-4-amine
• 别名: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8507608
• LogD (pH = 7.4): 3.0341206
• Log P: 3.145475
• 摩尔折射率: 108.9836 cm^3
• 极化性: 34.868427 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4