6-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 356209
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cc(=O)[nH]c(=O)[nH]1)CC(C)C
• InChI: InChI=1S/C17H19N5O3/c1-10(2)8-14-19-16(11-9-15(23)20-17(24)18-11)22(21-14)12-6-4-5-7-13(12)25-3/h4-7,9-10H,8H2,1-3H3,(H2,18,20,23,24)
• InChIKey: UQSBTJSWJSVJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.465386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.83067
• LogD (pH = 7.4): 1.8270297
• Log P: 1.8307174
• 摩尔折射率: 93.5295 cm^3
• 极化性: 35.241722 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.09
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 5