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

• ChemBase编号: 831200
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: n1c(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)c(c(nc1N(C)C)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H23FN6/c1-13-14(2)23-20(25(3)4)24-19(13)26-11-16-9-22-27(18(16)12-26)10-15-5-7-17(21)8-6-15/h5-9H,10-12H2,1-4H3
• InChIKey: AJMOCCGZTTWYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2597349
• LogD (pH = 7.4): 3.58644
• Log P: 3.874595
• 摩尔折射率: 118.2488 cm^3
• 极化性: 38.39368 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: 3.43
• LOG S: -4.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4