N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 676224
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(cn(nc1)C)C(Nc1nc(c(cn1)c1ccncc1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C22H22N6/c1-15-4-6-18(7-5-15)21-20(17-8-10-23-11-9-17)13-24-22(27-21)26-16(2)19-12-25-28(3)14-19/h4-14,16H,1-3H3,(H,24,26,27)
• InChIKey: FDRWFYMQLVDCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-pyridin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.214708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6970916
• LogD (pH = 7.4): 3.7455976
• Log P: 3.7462578
• 摩尔折射率: 123.5816 cm^3
• 极化性: 44.366768 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5