1-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 839675
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1c(=O)nccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1cccnc1=O
• InChI: InChI=1S/C13H16N6O2/c1-9-6-18(7-11-16-15-10(2)19(9)11)12(20)8-17-5-3-4-14-13(17)21/h3-5,9H,6-8H2,1-2H3
• InChIKey: IPHQXUPVQFTJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.142496
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.994298
• LogD (pH = 7.4): -1.9938347
• Log P: -1.9938288
• 摩尔折射率: 76.5735 cm^3
• 极化性: 27.982906 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.28
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2