N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 427774
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H21N5O2/c1-13-4-7-19-23-17(12-25(19)11-13)20(26)24(2)9-8-18-21-15-6-5-14(27-3)10-16(15)22-18/h4-7,10-12H,8-9H2,1-3H3,(H,21,22)
• InChIKey: BBLUYUGEUWFFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6543258
• LogD (pH = 7.4): 2.1091063
• Log P: 2.1200528
• 摩尔折射率: 103.4901 cm^3
• 极化性: 39.836945 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.04
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5