1-({1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 792750
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(nn1CC)Cc1c(OC)cccc1)Cn1c(=O)nc(cc1C)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)Cn1c(C)cc(nc1=O)C)CC
• InChI: InChI=1S/C19H23N5O2/c1-5-24-18(12-23-14(3)10-13(2)20-19(23)25)21-17(22-24)11-15-8-6-7-9-16(15)26-4/h6-10H,5,11-12H2,1-4H3
• InChIKey: WMEYCERHGRUAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-({2-ethyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}methyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-{[1-ethyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4219985
• LogD (pH = 7.4): 2.4222217
• Log P: 2.4222245
• 摩尔折射率: 112.8463 cm^3
• 极化性: 37.59213 Å^3
• 极化表面积: 72.61 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: 1.54
• LOG S: -3.09
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 6