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

• ChemBase编号: 736152
• 分子式: C15H13N5OS2
• 平均质量: 343.42662
• 单一同位素质量: 343.05615206
• SMILES: c12c(c(nc(n1)C)NCc1nc(no1)Cc1sccc1)ccs2
• Canonical SMILES: Cc1nc(NCc2onc(n2)Cc2cccs2)c2c(n1)scc2
• InChI: InChI=1S/C15H13N5OS2/c1-9-17-14(11-4-6-23-15(11)18-9)16-8-13-19-12(20-21-13)7-10-3-2-5-22-10/h2-6H,7-8H2,1H3,(H,16,17,18)
• InChIKey: UFMYKDMBFQAHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.738352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.77805
• LogD (pH = 7.4): 3.8959992
• Log P: 3.8977363
• 摩尔折射率: 91.9386 cm^3
• 极化性: 33.572823 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: 3.46
• LOG S: -4.66
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5