N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 440454
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(n(ccn1)C)C(CNC(=O)c1nc(ccc1)C)O
• Canonical SMILES: Cc1cccc(n1)C(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C13H16N4O2/c1-9-4-3-5-10(16-9)13(19)15-8-11(18)12-14-6-7-17(12)2/h3-7,11,18H,8H2,1-2H3,(H,15,19)
• InChIKey: RNVVCCSGGWHOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-6-methylpyridine-2-carboxamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.177734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5797901
• LogD (pH = 7.4): -0.23581073
• Log P: -0.22818987
• 摩尔折射率: 69.9244 cm^3
• 极化性: 26.535866 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.33
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4