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

• ChemBase编号: 425065
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc(N(Cc2onc(n2)c2ccncc2)C)c2c(n1)scc2
• InChI: InChI=1S/C16H14N6OS/c1-10-18-15(12-5-8-24-16(12)19-10)22(2)9-13-20-14(21-23-13)11-3-6-17-7-4-11/h3-8H,9H2,1-2H3
• InChIKey: XESVSYISALEUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3360732
• LogD (pH = 7.4): 3.4344733
• Log P: 3.4358857
• 摩尔折射率: 103.1914 cm^3
• 极化性: 34.739777 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4