7-methyl-3-(1,3-thiazol-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 672011
• 分子式: C11H9N3OS2
• 平均质量: 263.33866
• 单一同位素质量: 263.01870392
• SMILES: c12c(ncn(c1=O)Cc1nccs1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)Cc1nccs1
• InChI: InChI=1S/C11H9N3OS2/c1-7-5-17-10-9(7)13-6-14(11(10)15)4-8-12-2-3-16-8/h2-3,5-6H,4H2,1H3
• InChIKey: OUTZPDHJURPKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(1,3-thiazol-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-(1,3-thiazol-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-(1,3-thiazol-2-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8291757
• LogD (pH = 7.4): 1.831128
• Log P: 1.8311529
• 摩尔折射率: 68.8752 cm^3
• 极化性: 24.722832 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.91
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2