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

• ChemBase编号: 403806
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1c(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)ncc(c1N(C)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C19H21FN6/c1-13-8-21-19(23-18(13)24(2)3)25-11-15-9-22-26(17(15)12-25)10-14-4-6-16(20)7-5-14/h4-9H,10-12H2,1-3H3
• InChIKey: QCFIOEDTNPYAJK-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,N,5-trimethylpyrimidin-4-amine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N,5-trimethylpyrimidin-4-amine
• 别名: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,N,5-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7318916
• LogD (pH = 7.4): 3.674637
• Log P: 3.7432249
• 摩尔折射率: 113.6573 cm^3
• 极化性: 36.633533 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: 3.5
• LOG S: -4.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4