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

• ChemBase编号: 528148
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nc(n1)CC(C)C)CCn1c(=O)nc(cc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCn1c(C)cc(nc1=O)C)CC(C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)12-19-23-20(10-11-25-16(4)13-15(3)22-21(25)27)26(24-19)17-8-6-7-9-18(17)28-5/h6-9,13-14H,10-12H2,1-5H3
• InChIKey: RSXYZVSVYMWVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 74.83 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4857936
• LogD (pH = 7.4): 3.4858189
• Log P: 3.4858193
• 摩尔折射率: 111.31 cm^3
• 极化性: 42.02674 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 7