2-methyl-N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 844441
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C19H22N4O/c1-15-13-23-14-16(9-10-18(23)21-15)19(24)20-11-6-12-22(2)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,20,24)
• InChIKey: YIHLNBCFYZDCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0096418
• LogD (pH = 7.4): 1.9092276
• Log P: 1.9349604
• 摩尔折射率: 97.886 cm^3
• 极化性: 35.987385 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.94
• LOG S: -4.06
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6