5-methyl-6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 249086
• 分子式: C16H14N2OS2
• 平均质量: 314.42516
• 单一同位素质量: 314.05475508
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc(c2C)c1ccccc1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(C)c(s2)c1ccccc1
• InChI: InChI=1S/C16H14N2OS2/c1-3-9-18-15(19)12-10(2)13(11-7-5-4-6-8-11)21-14(12)17-16(18)20/h3-8H,1,9H2,2H3,(H,17,20)
• InChIKey: XORCMPRMIBDIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-6-phenyl-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-allyl-2-mercapto-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06655612
• PubChem SID: 164304996
• PubChem CID: 4844774

理论计算性质

• Acid pKa: 6.5367613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.783898
• LogD (pH = 7.4): 4.083485
• Log P: 4.8190684
• 摩尔折射率: 90.9448 cm^3
• 极化性: 34.73911 Å^3
• 极化表面积: 32.67 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): 4.212

产品相关信息

• 纯度: 95%