6-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]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: 837456
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(n1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H16N6O2/c1-9-18-14(22-21-9)7-17-16-19-12-8-24-13-5-3-2-4-10(13)6-11(12)15(23)20-16/h2-5H,6-8H2,1H3,(H,18,21,22)(H2,17,19,20,23)
• InChIKey: VFXIAIAELVZKDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.724543
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4030704
• LogD (pH = 7.4): 1.3899143
• Log P: 1.4091222
• 摩尔折射率: 88.9664 cm^3
• 极化性: 32.593296 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.27
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 3