ethyl 5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 318289
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1c(ccs1)C)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3S/c1-3-26-18(24)17-15(21-19(25)22-17)11-23(10-14-6-4-5-8-20-14)12-16-13(2)7-9-27-16/h4-9H,3,10-12H2,1-2H3,(H2,21,22,25)
• InChIKey: IRIVXOCBPYUYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.846501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2675872
• LogD (pH = 7.4): 2.5783672
• Log P: 2.5987444
• 摩尔折射率: 104.7344 cm^3
• 极化性: 39.7036 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.06
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 9