N-butyl-2-methyl-N-[(2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 365483
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc2n(c1)cc(n2)C)Cc1ccccc1C
• InChI: InChI=1S/C21H25N3O/c1-4-5-12-23(14-18-9-7-6-8-16(18)2)21(25)19-10-11-20-22-17(3)13-24(20)15-19/h6-11,13,15H,4-5,12,14H2,1-3H3
• InChIKey: BWFFJLWAHYHDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-methyl-N-[(2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-butyl-2-methyl-N-[(2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-butyl-2-methyl-N-(2-methylbenzyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1012907
• LogD (pH = 7.4): 3.7301414
• Log P: 3.7507055
• 摩尔折射率: 102.9271 cm^3
• 极化性: 38.45859 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.99
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6