4-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 582503
• 分子式: C21H17FN6O
• 平均质量: 388.3976832
• 单一同位素质量: 388.14478741
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc(N)ccn1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H17FN6O/c22-14-5-3-4-13(10-14)19-20(16-6-1-2-8-24-16)28-18(27-19)12-26-21(29)17-11-15(23)7-9-25-17/h1-11H,12H2,(H2,23,25)(H,26,29)(H,27,28)
• InChIKey: WRIFFCIWAUCSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide
• 别名: 4-amino-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.915558
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8495812
• LogD (pH = 7.4): 1.9752594
• Log P: 1.9771657
• 摩尔折射率: 106.5644 cm^3
• 极化性: 42.303158 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: 2.79
• LOG S: -4.41
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5