N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 816591
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H18N6O2/c1-3-14-21-22-15(25-14)11-23(2)16(24)12-9-18-17(19-10-12)20-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,18,19,20)
• InChIKey: TWHSSXZIMSQJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.809015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0691143
• LogD (pH = 7.4): 1.0691178
• Log P: 1.0691196
• 摩尔折射率: 93.9591 cm^3
• 极化性: 34.141216 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.98
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6