5,6-dimethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 542099
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n1c(onc1c1cnccc1)C(Nc1c2c(sc(c2C)C)ncn1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H16N6OS/c1-9-11(3)25-17-13(9)15(19-8-20-17)21-10(2)16-22-14(23-24-16)12-5-4-6-18-7-12/h4-8,10H,1-3H3,(H,19,20,21)
• InChIKey: LABRYGGGPUGLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.002361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8743281
• LogD (pH = 7.4): 3.887435
• Log P: 3.8876035
• 摩尔折射率: 108.9236 cm^3
• 极化性: 36.491962 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.88
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4