11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase编号: 124198
• 分子式: C12H11N3OS
• 平均质量: 245.30024
• 单一同位素质量: 245.06228299
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncnc2SC
• Canonical SMILES: CSc1ncnc2c1oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C12H11N3OS/c1-6-4-7(2)15-11-8(6)9-10(16-11)12(17-3)14-5-13-9/h4-5H,1-3H3
• InChIKey: NRCZNFDQTNRMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC传统名: 11,13-dimethyl-6-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• 别名: 7,9-dimethyl-4-(methylthio)pyrido[3',2':4,5]furo[3,2-d]pyrimidine

登记号

• PubChem SID: 162218551
• PubChem CID: 8073652

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6308413
• LogD (pH = 7.4): 2.630843
• Log P: 2.630843
• 摩尔折射率: 68.0199 cm^3
• 极化性: 27.336395 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true