5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

• ChemBase编号: 4917
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12c(cc3N(C(=O)C(C)(C)c3c1)CC)c1CCCc3c(c1[nH]2)[nH]nc3C
• Canonical SMILES: CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c1c3CCCc2c1[nH]nc2C
• InChI: InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
• InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
• IUPAC传统名: 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
• 别名: 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one

登记号

• PubChem SID: 160968349; 99443737
• PubChem CID: 24894130

理论计算性质

JChem

• 极化性: 41.224728 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.981887
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.420133
• LogD (pH = 7.4): 3.4211411
• Log P: 3.421154
• 摩尔折射率: 103.6627 cm^3

ALOGPS 2.1

• 溶解度: 2.75e-02 g/l
• Log P: 3.91
• LOG S: -4.1

详细说明

DrugBank - DB07266

Drug information: experimental