5-ethyl-2-(2-methoxy-5-methylphenyl)pyrimidine

• ChemBase编号: 374919
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: c1(c2ncc(cn2)CC)c(ccc(c1)C)OC
• Canonical SMILES: CCc1cnc(nc1)c1cc(C)ccc1OC
• InChI: InChI=1S/C14H16N2O/c1-4-11-8-15-14(16-9-11)12-7-10(2)5-6-13(12)17-3/h5-9H,4H2,1-3H3
• InChIKey: XDKXTOGLODAKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(2-methoxy-5-methylphenyl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(2-methoxy-5-methylphenyl)pyrimidine
• 别名: 5-ethyl-2-(2-methoxy-5-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6218224
• LogD (pH = 7.4): 3.6218312
• Log P: 3.6218312
• 摩尔折射率: 79.28 cm^3
• 极化性: 26.723417 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.85
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3