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

• ChemBase编号: 502522
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c12c(c(=O)nc([nH]c1=O)N1CCN(CC1)C)n(cn2)CCCOc1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1nc(=O)c2c(c(=O)[nH]1)ncn2CCCOc1ccccc1
• InChI: InChI=1S/C20H24N6O3/c1-24-9-11-25(12-10-24)20-22-18(27)16-17(19(28)23-20)26(14-21-16)8-5-13-29-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,22,23,27,28)
• InChIKey: CTKCMRLDUGEQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597174
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91090566
• LogD (pH = 7.4): 0.3546511
• Log P: 0.46798256
• 摩尔折射率: 108.4306 cm^3
• 极化性: 40.623676 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -3.02
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6