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

• ChemBase编号: 707657
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-13-5-8-17(25)9-11-21-20-22-12-10-19(24-20)16-14-23-26(15-16)18-6-3-2-4-7-18/h2-4,6-7,10,12,14-15,17H,5,8-9,11,13H2,1H3,(H,21,22,24)
• InChIKey: YBRRUPQCINBFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)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): -0.43776086
• LogD (pH = 7.4): 1.0349959
• Log P: 2.8643625
• 摩尔折射率: 106.0837 cm^3
• 极化性: 41.456207 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: 3.99
• LOG S: -4.14
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6