2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 570614
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: o1c(nnc1C)SCC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CSc1nnc(o1)C
• InChI: InChI=1S/C17H18N6O2S/c1-10(20-15(24)9-26-17-23-22-12(3)25-17)14-8-19-16(21-11(14)2)13-4-6-18-7-5-13/h4-8,10H,9H2,1-3H3,(H,20,24)
• InChIKey: FIDLQWFRQFEHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.25982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5941643
• LogD (pH = 7.4): 0.59685665
• Log P: 0.59689164
• 摩尔折射率: 110.149 cm^3
• 极化性: 37.8373 Å^3
• 极化表面积: 106.69 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: 1
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6