N-{2-[ethyl(3-methylphenyl)amino]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 607881
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C19H22N4O/c1-3-22(17-6-4-5-15(2)13-17)11-10-21-19(24)16-7-8-18-20-9-12-23(18)14-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,21,24)
• InChIKey: RQAMRRNYUPRYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.837673
• LogD (pH = 7.4): 2.5867884
• Log P: 2.61386
• 摩尔折射率: 98.2189 cm^3
• 极化性: 35.985844 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: 3.14
• LOG S: -4.23
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6