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

• ChemBase编号: 674946
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(Nc1c(ccnc1)C)c1cc(CN(C(c2cnccc2)C)C)ccc1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cccc(c1)C(=O)Nc1cnccc1C
• InChI: InChI=1S/C22H24N4O/c1-16-9-11-24-14-21(16)25-22(27)19-7-4-6-18(12-19)15-26(3)17(2)20-8-5-10-23-13-20/h4-14,17H,15H2,1-3H3,(H,25,27)
• InChIKey: WFBWUNPSSRKSHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8509123
• LogD (pH = 7.4): 2.7301013
• Log P: 3.225652
• 摩尔折射率: 109.893 cm^3
• 极化性: 41.399223 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: 2.6
• LOG S: -2.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6