N'-(3,5-dimethylphenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanediamide

• ChemBase编号: 655593
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n12c(nc(c1)CCNC(=O)CC(=O)Nc1cc(cc(c1)C)C)cccc2
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-9-15(2)11-17(10-14)23-20(26)12-19(25)21-7-6-16-13-24-8-4-3-5-18(24)22-16/h3-5,8-11,13H,6-7,12H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: NQOLKLJZVXNIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.1637945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6476033
• LogD (pH = 7.4): 2.349577
• Log P: 2.376022
• 摩尔折射率: 102.7346 cm^3
• 极化性: 38.020515 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.58
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6