N-ethyl-2,6-dimethoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 626925
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)c(nc(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1OC)OC)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H24N4O3/c1-5-24(20(25)14-7-9-18(26-3)23-19(14)27-4)11-10-17-21-15-8-6-13(2)12-16(15)22-17/h6-9,12H,5,10-11H2,1-4H3,(H,21,22)
• InChIKey: MVCCUFZXOGHRBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6782675
• LogD (pH = 7.4): 3.1081126
• Log P: 3.1182783
• 摩尔折射率: 103.6656 cm^3
• 极化性: 40.34426 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7