2-methoxy-4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenol

• ChemBase编号: 439808
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(nc(nc1)NC)c1ccc(cc1)C)c1cc(c(cc1)O)OC
• Canonical SMILES: CNc1ncc(c(n1)c1ccc(cc1)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H19N3O2/c1-12-4-6-13(7-5-12)18-15(11-21-19(20-2)22-18)14-8-9-16(23)17(10-14)24-3/h4-11,23H,1-3H3,(H,20,21,22)
• InChIKey: DPUVHSLOINAYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenol
• IUPAC传统名: 2-methoxy-4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenol
• 别名: 2-methoxy-4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.711814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9264748
• LogD (pH = 7.4): 3.9315941
• Log P: 3.9337854
• 摩尔折射率: 96.2478 cm^3
• 极化性: 38.3666 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.78
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4