N-(2,3-dimethylpyridin-4-yl)-3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 692961
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(Nc1c(c(ncc1)C)C)c1cc(CN(C(c2cnccc2)C)C)ccc1
• Canonical SMILES: CC(c1cccnc1)N(Cc1cccc(c1)C(=O)Nc1ccnc(c1C)C)C
• InChI: InChI=1S/C23H26N4O/c1-16-17(2)25-12-10-22(16)26-23(28)20-8-5-7-19(13-20)15-27(4)18(3)21-9-6-11-24-14-21/h5-14,18H,15H2,1-4H3,(H,25,26,28)
• InChIKey: HOLXDLYQRPXNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylpyridin-4-yl)-3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,3-dimethylpyridin-4-yl)-3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzamide
• 别名: N-(2,3-dimethylpyridin-4-yl)-3-{[methyl(1-pyridin-3-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.496592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06639958
• LogD (pH = 7.4): 2.7720082
• Log P: 3.3570223
• 摩尔折射率: 114.4845 cm^3
• 极化性: 43.166077 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6