4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 719981
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(Nc1cnccc1)c1ccc(CN(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-2-25(16-18-9-12-22-13-10-18)15-17-5-7-19(8-6-17)21(26)24-20-4-3-11-23-14-20/h3-14H,2,15-16H2,1H3,(H,24,26)
• InChIKey: WZIAWZMBSULGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(pyridin-3-yl)benzamide
• 别名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.653961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02069178
• LogD (pH = 7.4): 1.8223268
• Log P: 2.6524637
• 摩尔折射率: 105.1816 cm^3
• 极化性: 39.63386 Å^3
• 极化表面积: 58.12 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: 2.62
• LOG S: -2.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7