5-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 241196
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: n1(c(=O)c2c(nc1S)scc2c1ccc(cc1)C)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(=O)n(c(n2)S)CC1CCCO1
• InChI: InChI=1S/C18H18N2O2S2/c1-11-4-6-12(7-5-11)14-10-24-16-15(14)17(21)20(18(23)19-16)9-13-3-2-8-22-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,19,23)
• InChIKey: OOORYHQKUKLTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• 别名: 2-mercapto-5-(4-methylphenyl)-3-(tetrahydrofuran-2-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06364467
• PubChem SID: 164297106
• PubChem CID: 4849882

理论计算性质

• Acid pKa: 6.4579296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4679213
• LogD (pH = 7.4): 3.7328637
• Log P: 4.5097017
• 摩尔折射率: 100.2527 cm^3
• 极化性: 38.62482 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.971

产品相关信息

• 纯度: 95%