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

• ChemBase编号: 864847
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(CC1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(N)CC1
• InChI: InChI=1S/C20H21N5O/c1-13-5-7-14(8-6-13)17-18(15-4-2-3-11-22-15)25-16(24-17)12-23-19(26)20(21)9-10-20/h2-8,11H,9-10,12,21H2,1H3,(H,23,26)(H,24,25)
• InChIKey: KDPSIZLJDJZHML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.082757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6884831
• LogD (pH = 7.4): 0.9972818
• Log P: 1.9240406
• 摩尔折射率: 99.1579 cm^3
• 极化性: 41.177128 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: 1.83
• LOG S: -3.3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5