6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 354974
• 分子式: C23H22N4O2S2
• 平均质量: 450.57638
• 单一同位素质量: 450.11841796
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cscc1)C)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1scc(n1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C23H22N4O2S2/c1-27(12-16-9-10-30-14-16)13-18-7-8-19(23(29)25-18)22(28)24-11-21-26-20(15-31-21)17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,24,28)(H,25,29)
• InChIKey: ZGWXLDRDPSOJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[methyl(3-thienylmethyl)amino]methyl}-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.16771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1529869
• LogD (pH = 7.4): 2.6558228
• Log P: 2.879171
• 摩尔折射率: 125.5587 cm^3
• 极化性: 48.43689 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8