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

• ChemBase编号: 705825
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: c1(c(C(=O)NCC(c2occc2)N(C)C)[nH]cn1)C(=O)O
• Canonical SMILES: CN(C(c1ccco1)CNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C13H16N4O4/c1-17(2)8(9-4-3-5-21-9)6-14-12(18)10-11(13(19)20)16-7-15-10/h3-5,7-8H,6H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)
• InChIKey: HUYPXVRSUQBARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8813999
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9453933
• LogD (pH = 7.4): -3.1148372
• Log P: -2.9464817
• 摩尔折射率: 74.4424 cm^3
• 极化性: 27.80183 Å^3
• 极化表面积: 111.46 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: 6
• 质子供体: 3
• Log P: 0.54
• LOG S: -1.79
• 极化表面积: 111.46 Å^2
• 可自由旋转的化学键: 6