N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 463196
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n2c(nc1)cccc2)C(=O)N(CCc1nc2c([nH]1)cccc2C)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n1cccc2)CCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H21N5O/c1-3-24(20(26)16-13-21-18-9-4-5-11-25(16)18)12-10-17-22-15-8-6-7-14(2)19(15)23-17/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,23)
• InChIKey: XVKJUVNFEJENSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.84

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.31486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7054842
• LogD (pH = 7.4): 2.1594756
• Log P: 2.1686828
• 摩尔折射率: 102.025 cm^3
• 极化性: 39.170464 Å^3
• 极化表面积: 66.29 Å^2