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

• ChemBase编号: 513779
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cnc(N(C)C)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc(nc1)N(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-26(2)20-11-9-16(14-25-20)19-10-8-17(15-24-19)21(27)23-13-5-7-18-6-3-4-12-22-18/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,23,27)
• InChIKey: RSMBCONLGWFMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.079028
• LogD (pH = 7.4): 2.4545438
• Log P: 2.461741
• 摩尔折射率: 106.6135 cm^3
• 极化性: 41.37044 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7