4-methoxy-6-(3-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 732861
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(ccn1CCn1c(ncc1)C)c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)CCn1ccnc1C
• InChI: InChI=1S/C20H20N6O/c1-15-21-7-9-25(15)10-11-26-8-6-18(24-26)16-4-3-5-17(12-16)19-13-20(27-2)23-14-22-19/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: DSYDKNNDRZDEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(3-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(3-{1-[2-(2-methylimidazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 4-methoxy-6-(3-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9986355
• LogD (pH = 7.4): 2.7701771
• Log P: 3.0105247
• 摩尔折射率: 114.312 cm^3
• 极化性: 41.486233 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6