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

• ChemBase编号: 410642
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c(=O)c(C(=O)N3C(CN(c4c(C)cccc4)CC3)C)c[nH]c1ncn2
• Canonical SMILES: CC1CN(CCN1C(=O)c1c[nH]c2n(c1=O)ncn2)c1ccccc1C
• InChI: InChI=1S/C18H20N6O2/c1-12-5-3-4-6-15(12)22-7-8-23(13(2)10-22)16(25)14-9-19-18-20-11-21-24(18)17(14)26/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,19,20,21)
• InChIKey: QOIVHUGYTNSOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 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: 9.942381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9014224
• LogD (pH = 7.4): 1.9086053
• Log P: 1.9098947
• 摩尔折射率: 99.9195 cm^3
• 极化性: 36.065887 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: 0.61
• LOG S: -2.29
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2