N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 418301
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(C(=O)NCCc2nc[nH]c2)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O2/c1-19-8-11-3-2-4-12(17-11)13(18)15-6-5-10-7-14-9-16-10/h2-4,7,9H,5-6,8H2,1H3,(H,14,16)(H,15,18)
• InChIKey: CCBJTMXITXTZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.083652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69162285
• LogD (pH = 7.4): 0.045449935
• Log P: 0.09747642
• 摩尔折射率: 70.2937 cm^3
• 极化性: 26.755516 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.68
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6