2-amino-4-ethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 440230
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(C(=O)NC2CC(=O)Nc3c2cccc3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC1CC(=O)Nc2c1cccc2)N
• InChI: InChI=1S/C15H16N4O2S/c1-2-9-13(22-15(16)19-9)14(21)18-11-7-12(20)17-10-6-4-3-5-8(10)11/h3-6,11H,2,7H2,1H3,(H2,16,19)(H,17,20)(H,18,21)
• InChIKey: YRJZMYPISIHDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.063891
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4842327
• LogD (pH = 7.4): 1.4862896
• Log P: 1.4863168
• 摩尔折射率: 85.7038 cm^3
• 极化性: 31.331707 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.12
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3