N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 569735
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H18N4O2S/c1-9-6-10(2)18(3)14(21)12(9)13(20)16-7-11-8-19-4-5-22-15(19)17-11/h6,8H,4-5,7H2,1-3H3,(H,16,20)
• InChIKey: TXDYKBNLSWNIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.277138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44031784
• LogD (pH = 7.4): 0.4817988
• Log P: 0.4823563
• 摩尔折射率: 88.2446 cm^3
• 极化性: 32.72844 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.02
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3