4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 733279
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c2c(c3ncnc(c3)COC)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: COCc1ncnc(c1)c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H20N4O/c1-12-5-6-16(17-9-15(10-23-4)19-11-20-17)18(7-12)22-14(3)8-13(2)21-22/h5-9,11H,10H2,1-4H3
• InChIKey: IHPHSAXTUIPSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-6-(methoxymethyl)pyrimidine
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9689276
• LogD (pH = 7.4): 2.9702146
• Log P: 2.970231
• 摩尔折射率: 91.6755 cm^3
• 极化性: 36.263947 Å^3
• 极化表面积: 52.83 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: 2.79
• LOG S: -3.83
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4