2,6-dichloro-N,N-bis(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 84474
• 分子式: C18H14Cl2N4O
• 平均质量: 373.23596
• 单一同位素质量: 372.05446645
• SMILES: N(C(=O)c1cc(nc(c1)Cl)Cl)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C18H14Cl2N4O/c19-16-7-15(8-17(20)23-16)18(25)24(11-13-3-1-5-21-9-13)12-14-4-2-6-22-10-14/h1-10H,11-12H2
• InChIKey: FZSRZIRVHDVRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N,N-bis(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N,N-bis(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N4,N4-di(3-pyridylmethyl)-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00179779
• PubChem SID: 162071590
• PubChem CID: 2782118

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.571108
• LogD (pH = 7.4): 2.7135923
• Log P: 2.715611
• 摩尔折射率: 99.4165 cm^3
• 极化性: 37.23214 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true