6-(2,6-dimethoxypyridin-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 416525
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(c2ncc(C(=O)NCCCc3ncccc3)cc2)ccc(n1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H22N4O3/c1-27-19-11-9-17(21(25-19)28-2)18-10-8-15(14-24-18)20(26)23-13-5-7-16-6-3-4-12-22-16/h3-4,6,8-12,14H,5,7,13H2,1-2H3,(H,23,26)
• InChIKey: HMWWNQAMDMAGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethoxypyridin-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,6-dimethoxypyridin-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 2',6'-dimethoxy-N-(3-pyridin-2-ylpropyl)-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.829833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5852888
• LogD (pH = 7.4): 2.6321776
• Log P: 2.632812
• 摩尔折射率: 105.4248 cm^3
• 极化性: 41.58161 Å^3
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.67
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 8