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

• ChemBase编号: 668659
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(nc(cc1C)C)c1cc(c2ncnc(c2)COC)ccc1
• Canonical SMILES: COCc1ncnc(c1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H18N4O/c1-12-7-13(2)21(20-12)16-6-4-5-14(8-16)17-9-15(10-22-3)18-11-19-17/h4-9,11H,10H2,1-3H3
• InChIKey: SXEAOJMTCKNTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4554844
• LogD (pH = 7.4): 2.456793
• Log P: 2.4568098
• 摩尔折射率: 86.6343 cm^3
• 极化性: 34.494892 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: 2.13
• LOG S: -3.17
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4