6-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 661204
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1nc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H17N7O2/c17-15-20-13(22-23-15)5-6-18-16-19-11-8-25-12-4-2-1-3-9(12)7-10(11)14(24)21-16/h1-4H,5-8H2,(H3,17,20,22,23)(H2,18,19,21,24)
• InChIKey: LSHGYYRUEDJJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.002328
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.225374
• LogD (pH = 7.4): 1.2881207
• Log P: 1.2990047
• 摩尔折射率: 93.3988 cm^3
• 极化性: 33.74619 Å^3
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 134.6 Å^2
• 可自由旋转的化学键: 4