3-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 652395
• 分子式: C14H14N2O2S2
• 平均质量: 306.40316
• 单一同位素质量: 306.0496697
• SMILES: c12c(ncn(c1=O)CC(c1sccc1)OC)sc(c2)C
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C14H14N2O2S2/c1-9-6-10-13(20-9)15-8-16(14(10)17)7-11(18-2)12-4-3-5-19-12/h3-6,8,11H,7H2,1-2H3
• InChIKey: GZDVYWZRKOSLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-methoxy-2-(2-thienyl)ethyl]-6-methylthieno[2,3-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): 3.1902575
• LogD (pH = 7.4): 3.190855
• Log P: 3.1908627
• 摩尔折射率: 81.3343 cm^3
• 极化性: 29.953514 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.4
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4