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

• ChemBase编号: 608860
• 分子式: C14H18F3N5O2
• 平均质量: 345.3202296
• 单一同位素质量: 345.1412595
• SMILES: c12c(c(=O)nc([nH]c1=O)N(CC)CC)n(cn2)CCCC(F)(F)F
• Canonical SMILES: CCN(c1nc(=O)c2c(c(=O)[nH]1)ncn2CCCC(F)(F)F)CC
• InChI: InChI=1S/C14H18F3N5O2/c1-3-21(4-2)13-19-11(23)9-10(12(24)20-13)22(8-18-9)7-5-6-14(15,16)17/h8H,3-7H2,1-2H3,(H,19,20,23,24)
• InChIKey: JEKKMBIPUMYQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1445005
• LogD (pH = 7.4): 1.1421998
• Log P: 1.14453
• 摩尔折射率: 81.117 cm^3
• 极化性: 29.064896 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6