4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 727628
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C15H17N7O2/c1-10-17-12(20-24-10)9-11-3-7-21(8-4-11)14(23)13-18-15-16-5-2-6-22(15)19-13/h2,5-6,11H,3-4,7-9H2,1H3
• InChIKey: JHEKMQTZDNQJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2922055
• LogD (pH = 7.4): 1.2922058
• Log P: 1.2922058
• 摩尔折射率: 98.1901 cm^3
• 极化性: 31.209692 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.09
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3