6-(dimethylamino)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 845433
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(C(=O)NCCc2nc[nH]c2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H17N5O/c1-18(2)12-4-3-10(7-16-12)13(19)15-6-5-11-8-14-9-17-11/h3-4,7-9H,5-6H2,1-2H3,(H,14,17)(H,15,19)
• InChIKey: WEGHZLNUKSUMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[2-(1H-imidazol-4-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.089035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43531722
• LogD (pH = 7.4): 0.40337688
• Log P: 0.45687887
• 摩尔折射率: 74.3629 cm^3
• 极化性: 27.189682 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.63
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5