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

• ChemBase编号: 234266
• 分子式: C22H26N2O2S2
• 平均质量: 414.58404
• 单一同位素质量: 414.14357008
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(C(C)(C)C)CC1)S)c1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C)C
• InChI: InChI=1S/C22H26N2O2S2/c1-12-6-8-14(26-5)11-16(12)24-20(25)18-15-9-7-13(22(2,3)4)10-17(15)28-19(18)23-21(24)27/h6,8,11,13H,7,9-10H2,1-5H3,(H,23,27)
• InChIKey: CKROMFPMQCXZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-tert-butyl-4-(5-methoxy-2-methylphenyl)-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-tert-butyl-4-(5-methoxy-2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-tert-Butyl-2-mercapto-3-(5-methoxy-2-methyl-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD05267647
• PubChem SID: 164290176
• PubChem CID: 3840091

理论计算性质

• Acid pKa: 6.0750628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.753672
• LogD (pH = 7.4): 5.9041276
• Log P: 6.8475223
• 摩尔折射率: 118.6962 cm^3
• 极化性: 44.647938 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.455

产品相关信息

• 纯度: 95%