4-methoxy-6-(6-methylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 609190
• 分子式: C11H12N4O
• 平均质量: 216.23918
• 单一同位素质量: 216.10111102
• SMILES: n1c(nc(cc1OC)c1cnc(cc1)C)N
• Canonical SMILES: COc1nc(N)nc(c1)c1ccc(nc1)C
• InChI: InChI=1S/C11H12N4O/c1-7-3-4-8(6-13-7)9-5-10(16-2)15-11(12)14-9/h3-6H,1-2H3,(H2,12,14,15)
• InChIKey: MISZAWYRCKLSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(6-methylpyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-(6-methylpyridin-3-yl)pyrimidin-2-amine
• 别名: 4-methoxy-6-(6-methylpyridin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.046402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1572545
• LogD (pH = 7.4): 1.2813425
• Log P: 1.2831552
• 摩尔折射率: 61.3442 cm^3
• 极化性: 24.016172 Å^3
• 极化表面积: 73.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.36
• 极化表面积: 73.92 Å^2
• 可自由旋转的化学键: 2