6-(diethylamino)-1-(2-propoxyethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 853088
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c12c(c(=O)nc([nH]c1=O)N(CC)CC)n(cn2)CCOCCC
• Canonical SMILES: CCCOCCn1cnc2c1c(=O)nc([nH]c2=O)N(CC)CC
• InChI: InChI=1S/C15H23N5O3/c1-4-8-23-9-7-20-10-16-11-12(20)14(22)18-15(17-13(11)21)19(5-2)6-3/h10H,4-9H2,1-3H3,(H,17,18,21,22)
• InChIKey: KSVDISPGLSVVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.615755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46279475
• LogD (pH = 7.4): 0.46049106
• Log P: 0.46282437
• 摩尔折射率: 86.7762 cm^3
• 极化性: 32.127003 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.04
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8