4-(methoxymethyl)-6-(4-methoxynaphthalen-1-yl)pyrimidine

• ChemBase编号: 460924
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(c2c(c(cc1)OC)cccc2)c1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C17H16N2O2/c1-20-10-12-9-16(19-11-18-12)14-7-8-17(21-2)15-6-4-3-5-13(14)15/h3-9,11H,10H2,1-2H3
• InChIKey: RKDMIQKCLMDFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-(4-methoxynaphthalen-1-yl)pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-(4-methoxynaphthalen-1-yl)pyrimidine
• 别名: 4-(methoxymethyl)-6-(4-methoxy-1-naphthyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8718538
• LogD (pH = 7.4): 2.871865
• Log P: 2.8718653
• 摩尔折射率: 81.4448 cm^3
• 极化性: 33.96648 Å^3
• 极化表面积: 44.24 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: 2.36
• LOG S: -3.26
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4