2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}acetamide

• ChemBase编号: 505503
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12n(nc(n1)CC(=O)NC(c1oc(nn1)C(C)C)C)c(cc(n2)C)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C16H21N7O2/c1-8(2)14-20-21-15(25-14)11(5)18-13(24)7-12-19-16-17-9(3)6-10(4)23(16)22-12/h6,8,11H,7H2,1-5H3,(H,18,24)
• InChIKey: GGGLQHZRXGCBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.96678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2642366
• LogD (pH = 7.4): 1.2642263
• Log P: 1.264237
• 摩尔折射率: 104.0347 cm^3
• 极化性: 33.85943 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5