6-methyl-N-[2-(1H-1,2,3-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: 698296
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1nc(NCCSc2cnn[nH]2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H18N6OS/c1-11-20-14-10-24-15-5-3-2-4-12(15)8-13(14)17(21-11)18-6-7-25-16-9-19-23-22-16/h2-5,9H,6-8,10H2,1H3,(H,18,20,21)(H,19,22,23)
• InChIKey: DQBPDOCPWHUXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(1H-1,2,3-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: 6-methyl-N-[2-(3H-1,2,3-triazol-4-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: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.5646076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4259293
• LogD (pH = 7.4): 2.2863894
• Log P: 2.5059197
• 摩尔折射率: 100.4356 cm^3
• 极化性: 36.862976 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: 2.79
• LOG S: -5.28
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5