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

• ChemBase编号: 428942
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(=O)nc([nH]c2=O)NC2CCCCC2)n(cn1)CCCc1ccccc1
• Canonical SMILES: O=c1nc(NC2CCCCC2)[nH]c(=O)c2c1n(CCCc1ccccc1)cn2
• InChI: InChI=1S/C21H25N5O2/c27-19-17-18(20(28)25-21(24-19)23-16-11-5-2-6-12-16)26(14-22-17)13-7-10-15-8-3-1-4-9-15/h1,3-4,8-9,14,16H,2,5-7,10-13H2,(H2,23,24,25,27,28)
• InChIKey: UVCRWQQEAWWBPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.710409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.911827
• LogD (pH = 7.4): 2.9099734
• Log P: 2.9118512
• 摩尔折射率: 106.651 cm^3
• 极化性: 40.154118 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.05
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6