5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-2,4-dimethoxypyrimidine

• ChemBase编号: 521408
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(c2c(c3c(nc(nc3)OC)OC)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1cnc(nc1OC)OC
• InChI: InChI=1S/C18H20N4O3/c1-11-8-12(2)22(21-11)16-9-13(23-3)6-7-14(16)15-10-19-18(25-5)20-17(15)24-4/h6-10H,1-5H3
• InChIKey: KQDOBLZNFWTXPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9125004
• LogD (pH = 7.4): 2.9139223
• Log P: 2.9139407
• 摩尔折射率: 95.6105 cm^3
• 极化性: 37.657055 Å^3
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.51
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5