N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 820082
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(=O)NCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCNC(=O)C1
• InChI: InChI=1S/C16H19N5O2S/c1-2-12-10-24-15(20-12)8-19-16(23)11-3-4-13(18-7-11)21-6-5-17-14(22)9-21/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: IFTXFJZPYMQWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-oxo-1-piperazinyl)nicotinamide

理论计算性质

Provided by Chembridge

• LOG S: -3.38
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.77

JChem

• 摩尔折射率: 91.8192 cm^3
• 极化性: 34.13846 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.3664055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47213176
• LogD (pH = 7.4): 0.5429337
• Log P: 0.5439213