N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 471678
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nc2n(c1)cccc2)CC
• InChI: InChI=1S/C20H21N5O2/c1-3-24(20(26)17-13-25-10-5-4-6-19(25)23-17)11-9-18-21-15-8-7-14(27-2)12-16(15)22-18/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,21,22)
• InChIKey: IJMZINVQIREOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5021505
• LogD (pH = 7.4): 1.9525497
• Log P: 1.9634393
• 摩尔折射率: 103.1975 cm^3
• 极化性: 39.91593 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 2.51
• LOG S: -5.1
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6