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

• ChemBase编号: 620565
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)CCCN)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: NCCCC(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-14-7-9-15(10-8-14)19-20(16-5-2-3-12-22-16)25-17(24-19)13-23-18(26)6-4-11-21/h2-3,5,7-10,12H,4,6,11,13,21H2,1H3,(H,23,26)(H,24,25)
• InChIKey: WZTWTRFEZCMGIZ-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}butanamide
• IUPAC传统名: 4-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}butanamide
• 别名: 4-amino-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.118025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2899556
• LogD (pH = 7.4): -0.702574
• Log P: 1.4962791
• 摩尔折射率: 101.3613 cm^3
• 极化性: 41.918404 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7