1-ethyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 335457
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)C2CN(C(=O)C2)CC)CC1)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C17H23N7O2/c1-3-21-10-13(9-15(21)25)16(26)23-6-4-22(5-7-23)14-8-12(2)20-17-18-11-19-24(14)17/h8,11,13H,3-7,9-10H2,1-2H3
• InChIKey: KWZOQSNFQKOUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7818683
• LogD (pH = 7.4): -0.7818562
• Log P: -0.78185606
• 摩尔折射率: 107.545 cm^3
• 极化性: 35.715263 Å^3
• 极化表面积: 86.94 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: 0
• Log P: -1.25
• LOG S: -2.05
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3