4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}thiomorpholine

• ChemBase编号: 479054
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCSCC1
• InChI: InChI=1S/C11H16N4OS/c16-11(15-3-5-17-6-4-15)10-9-8(1-2-12-10)13-7-14-9/h7,10,12H,1-6H2,(H,13,14)
• InChIKey: DCOBUIXBYIZPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}thiomorpholine
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}thiomorpholine
• 别名: 4-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0466986
• LogD (pH = 7.4): -0.8841474
• Log P: -0.778329
• 摩尔折射率: 67.9919 cm^3
• 极化性: 26.15246 Å^3
• 极化表面积: 61.02 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: -1.34
• LOG S: -1.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1