11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 249438
• 分子式: C11H12N2OS2
• 平均质量: 252.35578
• 单一同位素质量: 252.03910501
• SMILES: c12c(c(=O)[nH]c(n1)S)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)S
• InChI: InChI=1S/C11H12N2OS2/c1-5-2-3-6-7(4-5)16-10-8(6)9(14)12-11(15)13-10/h5H,2-4H2,1H3,(H2,12,13,14,15)
• InChIKey: YKCFHYYFCDDLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06655809
• PubChem SID: 164305348
• PubChem CID: 2910266

理论计算性质

• Acid pKa: 6.3999114
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5318542
• LogD (pH = 7.4): 2.773422
• Log P: 3.5785027
• 摩尔折射率: 68.8928 cm^3
• 极化性: 25.101141 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 3.155

产品相关信息

• 纯度: 95%