4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine

• ChemBase编号: 475532
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c2ncnc(c2)COC)cc(C(C)(C)C)cc(c1)C
• Canonical SMILES: COCc1ncnc(c1)c1cc(C)cc(c1)C(C)(C)C
• InChI: InChI=1S/C17H22N2O/c1-12-6-13(8-14(7-12)17(2,3)4)16-9-15(10-20-5)18-11-19-16/h6-9,11H,10H2,1-5H3
• InChIKey: BHYMKCBYLIEGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine
• 别名: 4-(3-tert-butyl-5-methylphenyl)-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0985246
• LogD (pH = 7.4): 4.0985374
• Log P: 4.0985374
• 摩尔折射率: 82.2385 cm^3
• 极化性: 32.967804 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.13
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4