11-methyl-5-[2-(methylsulfanyl)ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 842748
• 分子式: C13H13N3OS2
• 平均质量: 291.39182
• 单一同位素质量: 291.05000405
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)CCSC
• Canonical SMILES: CSCCn1cnc2c(c1=O)sc1c2ccc(n1)C
• InChI: InChI=1S/C13H13N3OS2/c1-8-3-4-9-10-11(19-12(9)15-8)13(17)16(7-14-10)5-6-18-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: JITHIEYDMBKQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-5-[2-(methylsulfanyl)ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 11-methyl-5-[2-(methylsulfanyl)ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 7-methyl-3-[2-(methylthio)ethyl]pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0303226
• LogD (pH = 7.4): 2.0304098
• Log P: 2.030411
• 摩尔折射率: 80.4334 cm^3
• 极化性: 29.975962 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.8
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3