6-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 752766
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: n1c(scc1C)CNC(=O)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C11H11N3O2S/c1-7-6-17-10(14-7)5-13-11(16)8-2-3-9(15)12-4-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,16)
• InChIKey: FHTPVSVFJROULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.286603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70842
• LogD (pH = 7.4): 0.70802605
• Log P: 0.7085845
• 摩尔折射率: 63.9101 cm^3
• 极化性: 23.920706 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3