4,6-dimethyl-2-{[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}pyrimidine

• ChemBase编号: 381343
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(Cc2nc(cc(n2)C)C)ccn1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nccn1Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-8-13(2)22-17(21-12)11-23-7-6-20-19(23)14-9-15(24-3)18(26-5)16(10-14)25-4/h6-10H,11H2,1-5H3
• InChIKey: KOYNWHFDDWEOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{[2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl}pyrimidine
• 别名: 4,6-dimethyl-2-{[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6124318
• LogD (pH = 7.4): 2.1653895
• Log P: 2.183153
• 摩尔折射率: 108.3713 cm^3
• 极化性: 38.05936 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 6