5-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 610855
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]cnc1C(=O)O)CC1CCCO1)C
• InChI: InChI=1S/C14H22N4O4/c1-17(2)5-6-18(8-10-4-3-7-22-10)13(19)11-12(14(20)21)16-9-15-11/h9-10H,3-8H2,1-2H3,(H,15,16)(H,20,21)
• InChIKey: CTWMZDVMPHBMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[[2-(dimethylamino)ethyl](tetrahydrofuran-2-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3263948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1894875
• LogD (pH = 7.4): -3.200352
• Log P: -3.1802313
• 摩尔折射率: 80.9201 cm^3
• 极化性: 30.494394 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.11
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7