4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 728747
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(ncc(c1)c1nc(ncc1)NC(Cc1ccncc1)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1ccncc1)Nc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H22N6/c1-16-5-3-4-6-21(16)28-15-19(14-25-28)20-9-12-24-22(27-20)26-17(2)13-18-7-10-23-11-8-18/h3-12,14-15,17H,13H2,1-2H3,(H,24,26,27)
• InChIKey: PYSPEFUWIRQZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methylphenyl)pyrazol-4-yl]-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1-methyl-2-pyridin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.067757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.764984
• LogD (pH = 7.4): 4.040183
• Log P: 4.045652
• 摩尔折射率: 112.6587 cm^3
• 极化性: 43.675224 Å^3
• 极化表面积: 68.52 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: 4.26
• LOG S: -4.24
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6