6-{[2-(1-methyl-1H-1,2,4-triazol-5-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: 792421
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1ncnn1C
• Canonical SMILES: Cn1ncnc1CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H18N6O2/c1-23-15(19-10-20-23)6-7-18-17-21-13-9-25-14-5-3-2-4-11(14)8-12(13)16(24)22-17/h2-5,10H,6-9H2,1H3,(H2,18,21,22,24)
• InChIKey: MTRXENXCVKDYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1-methyl-1H-1,2,4-triazol-5-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-(2-methyl-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-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.72937983
• LogD (pH = 7.4): 0.7485976
• Log P: 0.75813097
• 摩尔折射率: 104.2574 cm^3
• 极化性: 34.350002 Å^3
• 极化表面积: 93.43 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: 2
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4