4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 741174
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H26N6/c1-16-5-3-6-19(13-16)27-15-17(14-24-27)20-9-11-23-21(25-20)22-10-8-18-7-4-12-26(18)2/h3,5-6,9,11,13-15,18H,4,7-8,10,12H2,1-2H3,(H,22,23,25)
• InChIKey: JPEGQLRDKXQLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methylphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-methylphenyl)-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): 0.07566054
• LogD (pH = 7.4): 1.5484173
• Log P: 3.377784
• 摩尔折射率: 111.1249 cm^3
• 极化性: 43.222134 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: 4.49
• LOG S: -4.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6