6-ethyl-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 687067
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c12c(ncn(c1=O)C(Cn1ncnc1)C)sc(c2)CC
• Canonical SMILES: CC(n1cnc2c(c1=O)cc(s2)CC)Cn1cncn1
• InChI: InChI=1S/C13H15N5OS/c1-3-10-4-11-12(20-10)15-8-18(13(11)19)9(2)5-17-7-14-6-16-17/h4,6-9H,3,5H2,1-2H3
• InChIKey: LOCNXTPQJAXJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9439886
• LogD (pH = 7.4): 1.9449098
• Log P: 1.9449216
• 摩尔折射率: 90.2274 cm^3
• 极化性: 28.3804 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.43
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4