2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 538480
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(CNC(=O)CO)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: OCC(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C16H20N4O2/c1-20(10-7-14-6-2-3-8-17-14)16-13(5-4-9-18-16)11-19-15(22)12-21/h2-6,8-9,21H,7,10-12H2,1H3,(H,19,22)
• InChIKey: FWXHSBMXUWKXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55416775
• LogD (pH = 7.4): 0.38031572
• Log P: 0.41072708
• 摩尔折射率: 84.8955 cm^3
• 极化性: 32.06747 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.34
• LOG S: -1.69
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7