N-(butan-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 525752
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(Cc2ncccc2)C(CC)C)cn2c(nc(c2)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2n(c1)cc(n2)C)Cc1ccccn1)C
• InChI: InChI=1S/C19H22N4O/c1-4-15(3)23(13-17-7-5-6-10-20-17)19(24)16-8-9-18-21-14(2)11-22(18)12-16/h5-12,15H,4,13H2,1-3H3
• InChIKey: YCJSKCGQBZWYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-(pyridin-2-ylmethyl)-N-(sec-butyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(sec-butyl)-2-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4073855
• LogD (pH = 7.4): 2.052386
• Log P: 2.07309
• 摩尔折射率: 95.0246 cm^3
• 极化性: 35.785362 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.76
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5