5,6-dimethyl-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 642990
• 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(c2C)C
• Canonical SMILES: CC(n1cnc2c(c1=O)c(C)c(s2)C)Cn1cncn1
• InChI: InChI=1S/C13H15N5OS/c1-8(4-17-6-14-5-16-17)18-7-15-12-11(13(18)19)9(2)10(3)20-12/h5-8H,4H2,1-3H3
• InChIKey: JLOQNGRDFXNLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-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: 5,6-dimethyl-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-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): 2.0131578
• LogD (pH = 7.4): 2.0137665
• Log P: 2.0137744
• 摩尔折射率: 90.7446 cm^3
• 极化性: 28.300274 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.36
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3