N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenyl-N-propylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 533713
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C22H23N5O/c1-3-12-26(16-21-23-11-13-25(21)2)22(28)18-9-10-20-24-19(15-27(20)14-18)17-7-5-4-6-8-17/h4-11,13-15H,3,12,16H2,1-2H3
• InChIKey: BKLUKHPMKOFRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenyl-N-propylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-propylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenyl-N-propylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.137181
• LogD (pH = 7.4): 2.852153
• Log P: 2.8727934
• 摩尔折射率: 110.6361 cm^3
• 极化性: 42.617516 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3