N-[2-(1H-imidazol-4-yl)ethyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 369835
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O/c1-2-3-12-8-11(4-6-16-12)14(19)17-7-5-13-9-15-10-18-13/h4,6,8-10H,2-3,5,7H2,1H3,(H,15,18)(H,17,19)
• InChIKey: GESMGTDAYHYMRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23146698
• LogD (pH = 7.4): 0.9786945
• Log P: 1.0308522
• 摩尔折射率: 73.4402 cm^3
• 极化性: 27.803421 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6