3-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 330965
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NCCSc1nccn1C
• InChI: InChI=1S/C12H14N4O2S/c1-16-7-5-15-12(16)19-8-6-14-11(18)10-9(17)3-2-4-13-10/h2-5,7,17H,6,8H2,1H3,(H,14,18)
• InChIKey: GTSBMWXAEKXRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5476537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3381976
• LogD (pH = 7.4): 1.2880706
• Log P: 1.5218834
• 摩尔折射率: 73.861 cm^3
• 极化性: 27.83963 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.89
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5