4-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 721335
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc(N)ccn1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1nccc(c1)N
• InChI: InChI=1S/C22H20N6O/c1-14-5-7-15(8-6-14)20-21(17-4-2-3-10-24-17)28-19(27-20)13-26-22(29)18-12-16(23)9-11-25-18/h2-12H,13H2,1H3,(H2,23,25)(H,26,29)(H,27,28)
• InChIKey: CFOCEVUSNDCJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide
• 别名: 4-amino-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.08444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2197626
• LogD (pH = 7.4): 2.3460093
• Log P: 2.3478851
• 摩尔折射率: 111.3892 cm^3
• 极化性: 44.455345 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.76
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5