4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 759267
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(Nc1cc(cnc1)C)c1ccc(CN(C(c2ncccc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)C(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C22H24N4O/c1-16-12-20(14-23-13-16)25-22(27)19-9-7-18(8-10-19)15-26(3)17(2)21-6-4-5-11-24-21/h4-14,17H,15H2,1-3H3,(H,25,27)
• InChIKey: QPQJTWYMRMGZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• 别名: N-(5-methylpyridin-3-yl)-4-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.906408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6650254
• LogD (pH = 7.4): 3.2401748
• Log P: 3.4593132
• 摩尔折射率: 109.4459 cm^3
• 极化性: 41.401302 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: 2.89
• LOG S: -3.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6