4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 504065
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C18H20N6O3/c1-12-19-18-20-13(9-16(25)24(18)21-12)10-22-7-8-23(17(26)11-22)14-5-3-4-6-15(14)27-2/h3-6,9,25H,7-8,10-11H2,1-2H3
• InChIKey: NCNFAXLKNHURAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.5987043
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1627914
• LogD (pH = 7.4): 0.96888286
• Log P: 1.1740574
• 摩尔折射率: 109.456 cm^3
• 极化性: 37.25005 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4