1,4,6-trimethyl-2-oxo-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 468505
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c1-12-10-13(2)22(3)19(24)17(12)18(23)21-11-14-7-8-16(25-14)15-6-4-5-9-20-15/h4-10H,11H2,1-3H3,(H,21,23)
• InChIKey: LWHPLHTVNZTKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-2-oxo-N-[(5-pyridin-2-yl-2-thienyl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.913036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1366622
• LogD (pH = 7.4): 2.1393774
• Log P: 2.1394124
• 摩尔折射率: 99.7302 cm^3
• 极化性: 38.661846 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4