N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 344220
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N(Cc2c(cc(cc2)OC)OC)C2CCCC2)cn2c(ncc2)cc1
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)c1ccc2n(c1)ccn2)C1CCCC1
• InChI: InChI=1S/C22H25N3O3/c1-27-19-9-7-16(20(13-19)28-2)15-25(18-5-3-4-6-18)22(26)17-8-10-21-23-11-12-24(21)14-17/h7-14,18H,3-6,15H2,1-2H3
• InChIKey: SJKHFUWOTMIJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-cyclopentyl-N-(2,4-dimethoxybenzyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1953492
• LogD (pH = 7.4): 2.7970989
• Log P: 2.8213744
• 摩尔折射率: 108.7604 cm^3
• 极化性: 41.068584 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6