2-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-[1,3]oxazolo[5,4-d]pyrimidine

• ChemBase编号: 774579
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: c12c(N3Cc4c(scc4)CC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H12N4OS/c1-8-16-11-12(14-7-15-13(11)18-8)17-4-2-10-9(6-17)3-5-19-10/h3,5,7H,2,4,6H2,1H3
• InChIKey: GKFRDXZCKVUSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-[1,3]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 2-methyl-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}-[1,3]oxazolo[5,4-d]pyrimidine
• 别名: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-methyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.266433
• LogD (pH = 7.4): 2.2666237
• Log P: 2.2666261
• 摩尔折射率: 73.4453 cm^3
• 极化性: 27.277016 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.8
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1