N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 555023
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12Cc3c(OCc2ncnc1NCCSc1ncn[nH]1)cccc3
• Canonical SMILES: C(Nc1ncnc2c1Cc1ccccc1OC2)CSc1ncn[nH]1
• InChI: InChI=1S/C16H16N6OS/c1-2-4-14-11(3-1)7-12-13(8-23-14)18-9-19-15(12)17-5-6-24-16-20-10-21-22-16/h1-4,9-10H,5-8H2,(H,17,18,19)(H,20,21,22)
• InChIKey: MZZOIEVDHMGCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.4076204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3425548
• LogD (pH = 7.4): 2.0688803
• Log P: 2.35596
• 摩尔折射率: 96.8483 cm^3
• 极化性: 35.107933 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.75
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5