N-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 324972
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(n(c2cc(NC(=O)c3cnccc3)ccc2)ccn1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1c1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C21H17N5O/c1-15-5-2-9-19(24-15)20-23-11-12-26(20)18-8-3-7-17(13-18)25-21(27)16-6-4-10-22-14-16/h2-14H,1H3,(H,25,27)
• InChIKey: WJUCXNQYFRGWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{3-[2-(6-methylpyridin-2-yl)imidazol-1-yl]phenyl}pyridine-3-carboxamide
• 别名: N-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.397565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9299552
• LogD (pH = 7.4): 2.9348776
• Log P: 2.934941
• 摩尔折射率: 124.5472 cm^3
• 极化性: 40.28588 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4