5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 734711
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-13(2)12(19)16-10(6-20-13)11(18)17-4-3-8-9(5-17)15-7-14-8/h7,10H,3-6H2,1-2H3,(H,14,15)(H,16,19)
• InChIKey: WCJWCGVZWWVZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,2-dimethylthiomorpholin-3-one
• 别名: 2,2-dimethyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)thiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.901377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4050057
• LogD (pH = 7.4): -0.8905012
• Log P: -0.8737056
• 摩尔折射率: 77.0724 cm^3
• 极化性: 29.633537 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.68
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1