3-methyl-4-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 778248
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1c[nH]c2n(c1=O)nc(n2)C)C
• InChI: InChI=1S/C16H22N6O3/c1-9(2)8-20-5-6-21(10(3)13(20)23)14(24)12-7-17-16-18-11(4)19-22(16)15(12)25/h7,9-10H,5-6,8H2,1-4H3,(H,17,18,19)
• InChIKey: MOOFMCWTCITVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-{2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-(2-methylpropyl)piperazin-2-one
• 别名: 6-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.965039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9786712
• LogD (pH = 7.4): 0.9775486
• Log P: 0.97868836
• 摩尔折射率: 92.5046 cm^3
• 极化性: 33.97918 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.8
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 3