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

• ChemBase编号: 752588
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(CNC(=O)c2ccc(cc2)CO)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(14-11-20-6-2-3-12-23-20)21-19(5-4-13-24-21)15-25-22(28)18-9-7-17(16-27)8-10-18/h2-10,12-13,27H,11,14-16H2,1H3,(H,25,28)
• InChIKey: ZVCDCTUYEWRURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.561278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3499488
• LogD (pH = 7.4): 2.2843926
• Log P: 2.3147998
• 摩尔折射率: 110.6797 cm^3
• 极化性: 41.43014 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.98
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8