2-(ethylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 655580
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C18H21N5OS/c1-3-20-18-21-13(2)16(25-18)17(24)22-15(11-23-10-9-19-12-23)14-7-5-4-6-8-14/h4-10,12,15H,3,11H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: GSBFWWRTHPGSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.398205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6438277
• LogD (pH = 7.4): 2.108419
• Log P: 2.1751678
• 摩尔折射率: 100.2561 cm^3
• 极化性: 37.223812 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7