1-(4-methylpentyl)-6-(4-methylpiperazin-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 523897
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12c(c(=O)nc([nH]c1=O)N1CCN(CC1)C)n(cn2)CCCC(C)C
• Canonical SMILES: CC(CCCn1cnc2c1c(=O)nc([nH]c2=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12(2)5-4-6-23-11-18-13-14(23)16(25)20-17(19-15(13)24)22-9-7-21(3)8-10-22/h11-12H,4-10H2,1-3H3,(H,19,20,24,25)
• InChIKey: GGARJTYUPVLWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpentyl)-6-(4-methylpiperazin-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 1-(4-methylpentyl)-6-(4-methylpiperazin-1-yl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 1-(4-methylpentyl)-6-(4-methyl-1-piperazinyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.597192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5594282
• LogD (pH = 7.4): 0.7061286
• Log P: 0.81946
• 摩尔折射率: 96.0362 cm^3
• 极化性: 35.874386 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5