1-(2-methylpropyl)-6-(morpholin-4-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 672560
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12c(c(=O)[nH]c(nc1=O)N1CCOCC1)ncn2CC(C)C
• Canonical SMILES: CC(Cn1cnc2c1c(=O)nc([nH]c2=O)N1CCOCC1)C
• InChI: InChI=1S/C14H19N5O3/c1-9(2)7-19-8-15-10-11(19)13(21)17-14(16-12(10)20)18-3-5-22-6-4-18/h8-9H,3-7H2,1-2H3,(H,16,17,20,21)
• InChIKey: QQHADIDMTILMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-(morpholin-4-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 1-(2-methylpropyl)-6-(morpholin-4-yl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 1-isobutyl-6-(4-morpholinyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.582982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0573756
• LogD (pH = 7.4): -0.059859205
• Log P: -0.05734365
• 摩尔折射率: 79.7816 cm^3
• 极化性: 29.590425 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.25
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3