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

• ChemBase编号: 560774
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCC1N(CCC1)C)c1c(F)cccc1
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H23FN6/c1-26-12-4-5-16(26)8-10-22-20-23-11-9-18(25-20)15-13-24-27(14-15)19-7-3-2-6-17(19)21/h2-3,6-7,9,11,13-14,16H,4-5,8,10,12H2,1H3,(H,22,23,25)
• InChIKey: BUVQFKRXCKYAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29505536
• LogD (pH = 7.4): 1.1776989
• Log P: 3.0070646
• 摩尔折射率: 106.3001 cm^3
• 极化性: 41.06168 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