2-methoxy-5-{1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 567141
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)C(c1cn(nc1)C)CC
• Canonical SMILES: CCC(n1cnc(c1c1cnc(nc1)OC)c1ccccc1)c1cnn(c1)C
• InChI: InChI=1S/C21H22N6O/c1-4-18(17-12-25-26(2)13-17)27-14-24-19(15-8-6-5-7-9-15)20(27)16-10-22-21(28-3)23-11-16/h5-14,18H,4H2,1-3H3
• InChIKey: LVNCSMYGPFJQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{3-[1-(1-methylpyrazol-4-yl)propyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.236571
• LogD (pH = 7.4): 3.3657985
• Log P: 3.367789
• 摩尔折射率: 119.2197 cm^3
• 极化性: 43.41561 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: 2.88
• LOG S: -4.39
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6