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

• ChemBase编号: 649462
• 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)C(N)(C)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C(N)(C)C
• InChI: InChI=1S/C20H23N5O/c1-13-7-9-14(10-8-13)17-18(15-6-4-5-11-22-15)25-16(24-17)12-23-19(26)20(2,3)21/h4-11H,12,21H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: MOCNRSCZJJHTGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.084259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5793514
• LogD (pH = 7.4): 0.9720369
• Log P: 2.231859
• 摩尔折射率: 101.1141 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5