4,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 715253
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C15H17N5O2S/c1-8-6-9(2)17-14(22)12(8)13(21)16-5-4-11-7-20-15(18-11)23-10(3)19-20/h6-7H,4-5H2,1-3H3,(H,16,21)(H,17,22)
• InChIKey: ZOZXHQJYSAFRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43840274
• LogD (pH = 7.4): 0.44161484
• Log P: 0.44174626
• 摩尔折射率: 109.7212 cm^3
• 极化性: 32.55616 Å^3
• 极化表面积: 88.39 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4