5-[2-(1,1-dioxo-1λ6-thian-4-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 502090
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CC1CCS(=O)(=O)CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H19N3O5S/c18-13(5-9-1-3-23(21,22)4-2-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h8-9,12H,1-7H2,(H,15,16)(H,19,20)
• InChIKey: KZLIYCZISITLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1,1-dioxo-1λ^6-thian-4-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(1,1-dioxo-1λ^6-thian-4-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2946446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3649726
• LogD (pH = 7.4): -4.5874968
• Log P: -3.28896
• 摩尔折射率: 81.1122 cm^3
• 极化性: 32.022106 Å^3
• 极化表面积: 120.43 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: 6
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.39
• 极化表面积: 120.43 Å^2
• 可自由旋转的化学键: 3