N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 477122
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H20N4O2S/c1-14(2)13(20)16-9(8-21-14)12(19)17-11-7-15-10-5-3-4-6-18(10)11/h7,9H,3-6,8H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: OSGZWRQHDKXZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.94334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18171369
• LogD (pH = 7.4): 0.4610424
• Log P: 0.49065703
• 摩尔折射率: 82.4332 cm^3
• 极化性: 31.307827 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.61
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2