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

• ChemBase编号: 684395
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1c(noc1CCNc1c2c(nc(n1)C)scc2)C(C)C
• Canonical SMILES: Cc1nc(NCCc2onc(n2)C(C)C)c2c(n1)scc2
• InChI: InChI=1S/C14H17N5OS/c1-8(2)12-18-11(20-19-12)4-6-15-13-10-5-7-21-14(10)17-9(3)16-13/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
• InChIKey: ZJJOHJGPDSOHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.41993
• LogD (pH = 7.4): 3.5549026
• Log P: 3.5569334
• 摩尔折射率: 84.2276 cm^3
• 极化性: 30.745882 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.05
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5