5-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 558432
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c(C(=O)NCC(c2c(ccs2)C)N(C)C)[nH]cn1)C(=O)O
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C14H18N4O3S/c1-8-4-5-22-12(8)9(18(2)3)6-15-13(19)10-11(14(20)21)17-7-16-10/h4-5,7,9H,6H2,1-3H3,(H,15,19)(H,16,17)(H,20,21)
• InChIKey: QWOPKKVMWYYABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3360038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6188424
• LogD (pH = 7.4): -1.6432481
• Log P: -1.6097488
• 摩尔折射率: 83.9826 cm^3
• 极化性: 31.32083 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.85
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6