3-methyl-1-(2-methylpropyl)-4-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one

• ChemBase编号: 733088
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cc(=O)n2c([nH]1)ncn2)C
• InChI: InChI=1S/C15H22N6O2/c1-10(2)7-20-5-4-19(11(3)14(20)23)8-12-6-13(22)21-15(18-12)16-9-17-21/h6,9-11H,4-5,7-8H2,1-3H3,(H,16,17,18)
• InChIKey: HVUNEHHUBLUPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• 别名: 5-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.419541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48617747
• LogD (pH = 7.4): 0.6351741
• Log P: 0.63785046
• 摩尔折射率: 89.2799 cm^3
• 极化性: 32.473633 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.5
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4