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

• ChemBase编号: 539087
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1cn(c(=O)cc1)C)N1CCCC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H18N4O2S/c1-18-9-11(4-5-13(18)20)14(21)16-8-12-10-22-15(17-12)19-6-2-3-7-19/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,21)
• InChIKey: HWCQLLOOVIYQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7547756
• LogD (pH = 7.4): 0.7551496
• Log P: 0.75515443
• 摩尔折射率: 86.4018 cm^3
• 极化性: 31.86615 Å^3
• 极化表面积: 65.54 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: 0.82
• LOG S: -2.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4