3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase编号: 749609
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(N3CCN(c4c(=O)[nH]ccn4)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H20N6O2/c27-20-19(21-5-6-22-20)26-9-7-25(8-10-26)18-15-11-14-3-1-2-4-17(14)28-12-16(15)23-13-24-18/h1-6,13H,7-12H2,(H,22,27)
• InChIKey: FEUXNVYZVBIZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.462434
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5357071
• LogD (pH = 7.4): 1.5414666
• Log P: 1.5418777
• 摩尔折射率: 105.2927 cm^3
• 极化性: 38.945107 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -4.28
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2