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

• ChemBase编号: 570609
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c1(=O)c2c(ncn1C(Cn1ncnc1)C)scc2C
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C(Cn1cncn1)C
• InChI: InChI=1S/C12H13N5OS/c1-8-4-19-11-10(8)12(18)17(7-14-11)9(2)3-16-6-13-5-15-16/h4-7,9H,3H2,1-2H3
• InChIKey: DHIGSSFWSRYIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-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-methyl-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-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): 1.3671746
• LogD (pH = 7.4): 1.3679042
• Log P: 1.3679135
• 摩尔折射率: 85.6883 cm^3
• 极化性: 26.549175 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: 0.78
• LOG S: -1.88
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3