4-(3-methylphenyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 242357
• 分子式: C16H14N2OS3
• 平均质量: 346.49016
• 单一同位素质量: 346.02682608
• SMILES: n1(c(nc2c(c1=O)c1c(s2)SCCC1)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCSc1s2
• InChI: InChI=1S/C16H14N2OS3/c1-9-4-2-5-10(8-9)18-14(19)12-11-6-3-7-21-15(11)22-13(12)17-16(18)20/h2,4-5,8H,3,6-7H2,1H3,(H,17,20)
• InChIKey: WBEMGSHYTHCTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(3-methylphenyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-mercapto-3-(3-methylphenyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06370776
• PubChem SID: 164298267
• PubChem CID: 2454973

理论计算性质

• Acid pKa: 5.9048314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.145286
• LogD (pH = 7.4): 4.2799783
• Log P: 5.276738
• 摩尔折射率: 96.518 cm^3
• 极化性: 36.06858 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.285

产品相关信息

• 纯度: 95%