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

• ChemBase编号: 230388
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccccc1
• InChI: InChI=1S/C17H16N2OS2/c1-10-7-8-12-13(9-10)22-15-14(12)16(20)19(17(21)18-15)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,21)
• InChIKey: IVSIHDBMSUYSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-phenyl-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-4-phenyl-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-3-phenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• CAS号: 299919-85-0
• MDL号: MFCD01565043
• PubChem SID: 164286298
• PubChem CID: 2814607

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: false
• Acid pKa: 6.008653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.353575
• LogD (pH = 7.4): 4.494667
• Log P: 5.460137
• 摩尔折射率: 93.5671 cm^3
• 极化性: 34.840534 Å^3
• 极化表面积: 32.67 Å^2

分子性质

理化性质

• 疏水性(logP): 4.633

产品相关信息

• 纯度: 95%