4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 633715
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN6/c1-26-12-2-3-17(26)8-10-22-20-23-11-9-19(25-20)15-13-24-27(14-15)18-6-4-16(21)5-7-18/h4-7,9,11,13-14,17H,2-3,8,10,12H2,1H3,(H,22,23,25)
• InChIKey: IGPGPEFZDYDHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.66374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2950589
• LogD (pH = 7.4): 1.1776979
• Log P: 3.0070646
• 摩尔折射率: 106.3001 cm^3
• 极化性: 41.05386 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.45
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6