5-(2,6-dimethoxypyridin-3-yl)-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 573611
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc(nc1)NC)c1ccc(cc1)C)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1c1cnc(nc1c1ccc(cc1)C)NC
• InChI: InChI=1S/C19H20N4O2/c1-12-5-7-13(8-6-12)17-15(11-21-19(20-2)23-17)14-9-10-16(24-3)22-18(14)25-4/h5-11H,1-4H3,(H,20,21,23)
• InChIKey: LVJOUQTWLAXFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxypyridin-3-yl)-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 5-(2,6-dimethoxypyridin-3-yl)-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine
• 别名: 5-(2,6-dimethoxypyridin-3-yl)-N-methyl-4-(4-methylphenyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.379486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.045824
• LogD (pH = 7.4): 4.0508575
• Log P: 4.050922
• 摩尔折射率: 99.2002 cm^3
• 极化性: 39.369556 Å^3
• 极化表面积: 69.16 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: 3.69
• LOG S: -4.81
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5