4-(6-methoxypyridin-3-yl)-6-methyl-2-propylpyrimidine

• ChemBase编号: 680736
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1c(c2cnc(cc2)OC)cc(nc1CCC)C
• Canonical SMILES: CCCc1nc(C)cc(n1)c1ccc(nc1)OC
• InChI: InChI=1S/C14H17N3O/c1-4-5-13-16-10(2)8-12(17-13)11-6-7-14(18-3)15-9-11/h6-9H,4-5H2,1-3H3
• InChIKey: OIRCJGLAYVPCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-3-yl)-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-(6-methoxypyridin-3-yl)-6-methyl-2-propylpyrimidine
• 别名: 4-(6-methoxypyridin-3-yl)-6-methyl-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0617285
• LogD (pH = 7.4): 3.0652065
• Log P: 3.0652509
• 摩尔折射率: 70.5501 cm^3
• 极化性: 28.340326 Å^3
• 极化表面积: 47.9 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: 0
• Log P: 2.59
• LOG S: -3.19
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 4