2-methyl-6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 343506
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1c[nH]c2n(c1=O)nc(n2)C)c1ccccc1C
• InChI: InChI=1S/C19H22N6O2/c1-12-6-4-5-7-16(12)23-8-9-24(13(2)11-23)17(26)15-10-20-19-21-14(3)22-25(19)18(15)27/h4-7,10,13H,8-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: HLNHNHQOXQGIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.968423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9258144
• LogD (pH = 7.4): 2.933053
• Log P: 2.9342916
• 摩尔折射率: 104.5439 cm^3
• 极化性: 37.823208 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2