N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 829558
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1nnc(o1)CC)CC)C(C)C)ncn2
• Canonical SMILES: CCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H21N7O2/c1-5-13-20-21-14(25-13)8-22(6-2)15(24)11-7-12(10(3)4)23-16(19-11)17-9-18-23/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: DWIJPGSTSJADKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9429391
• LogD (pH = 7.4): 0.9429397
• Log P: 0.9429397
• 摩尔折射率: 104.9314 cm^3
• 极化性: 33.737144 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.05
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6