5,6-dimethyl-2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 819088
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H18N4O2S/c1-11-9-15(17(24)21-12(11)2)16(23)20-8-5-14-10-25-18(22-14)13-3-6-19-7-4-13/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FNHUJNKFCIIPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9718197
• LogD (pH = 7.4): 0.9749832
• Log P: 0.9751208
• 摩尔折射率: 107.8825 cm^3
• 极化性: 37.113094 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5