4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 598551
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c(cnc(n1)NCc1ncc(nc1)C)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2ncc(nc2)C)ncc1c1cncnc1
• InChI: InChI=1S/C21H19N7/c1-14-3-5-16(6-4-14)20-19(17-8-22-13-23-9-17)12-27-21(28-20)26-11-18-10-24-15(2)7-25-18/h3-10,12-13H,11H2,1-2H3,(H,26,27,28)
• InChIKey: XLNLVSAMJUCNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.786925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9692254
• LogD (pH = 7.4): 1.973428
• Log P: 1.973482
• 摩尔折射率: 108.8361 cm^3
• 极化性: 43.010067 Å^3
• 极化表面积: 89.37 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5