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

• ChemBase编号: 689372
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(N)CCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C21H23N5O/c1-14-6-8-15(9-7-14)18-19(16-5-2-3-12-23-16)26-17(25-18)13-24-20(27)21(22)10-4-11-21/h2-3,5-9,12H,4,10-11,13,22H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ORVIBOYSBMGJAC-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}cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.083493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38146743
• LogD (pH = 7.4): 1.2280211
• Log P: 2.3686092
• 摩尔折射率: 103.7589 cm^3
• 极化性: 43.023746 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: 2.39
• LOG S: -3.88
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5