6-(cyclohexylamino)-1-[(2,5-dimethylphenyl)methyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 318786
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(ncn2Cc2c(ccc(c2)C)C)c(=O)[nH]c(nc1=O)NC1CCCCC1
• Canonical SMILES: Cc1ccc(c(c1)Cn1cnc2c1c(=O)nc([nH]c2=O)NC1CCCCC1)C
• InChI: InChI=1S/C21H25N5O2/c1-13-8-9-14(2)15(10-13)11-26-12-22-17-18(26)20(28)25-21(24-19(17)27)23-16-6-4-3-5-7-16/h8-10,12,16H,3-7,11H2,1-2H3,(H2,23,24,25,27,28)
• InChIKey: LRXKKRDLMHOBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylamino)-1-[(2,5-dimethylphenyl)methyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-(cyclohexylamino)-1-[(2,5-dimethylphenyl)methyl]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-(cyclohexylamino)-1-(2,5-dimethylbenzyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.709018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.20544
• LogD (pH = 7.4): 3.2035804
• Log P: 3.205464
• 摩尔折射率: 107.3774 cm^3
• 极化性: 40.076366 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4