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

• ChemBase编号: 324564
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c(cnc(n1)NCc1ncc(nc1)C)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2ncc(nc2)C)ncc1c1ccncc1
• InChI: InChI=1S/C22H20N6/c1-15-3-5-18(6-4-15)21-20(17-7-9-23-10-8-17)14-27-22(28-21)26-13-19-12-24-16(2)11-25-19/h3-12,14H,13H2,1-2H3,(H,26,27,28)
• InChIKey: VXXDRJLCNHDUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.630018
• LogD (pH = 7.4): 2.6786578
• Log P: 2.6793199
• 摩尔折射率: 110.0149 cm^3
• 极化性: 43.9295 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.03
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5