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

• ChemBase编号: 382016
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(CNC(=O)Cc2ccc(cc2)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(14-11-19-6-2-3-12-23-19)22-18(5-4-13-24-22)16-25-21(28)15-17-7-9-20(27)10-8-17/h2-10,12-13,27H,11,14-16H2,1H3,(H,25,28)
• InChIKey: IGDTWNJOTYTQFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7938062
• LogD (pH = 7.4): 2.7249012
• Log P: 2.7587497
• 摩尔折射率: 109.8961 cm^3
• 极化性: 41.63771 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: 1.42
• LOG S: -1.28
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8