3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 795136
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(nc(c2)OC)OC)CC1)CC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H22N6O3/c1-4-21-13(18-19-15(21)22)10-5-7-20(8-6-10)11-9-12(23-2)17-14(16-11)24-3/h9-10H,4-8H2,1-3H3,(H,19,22)
• InChIKey: YKQHEULLDRDZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509679
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0191646
• LogD (pH = 7.4): 2.0268056
• Log P: 2.0272198
• 摩尔折射率: 89.1994 cm^3
• 极化性: 33.010284 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.0
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 5