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

• ChemBase编号: 477126
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)C)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(c(c1)O)C)CCc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-17(14-20(16)27)22(28)25-15-18-6-5-12-24-21(18)26(2)13-10-19-7-3-4-11-23-19/h3-9,11-12,14,27H,10,13,15H2,1-2H3,(H,25,28)
• InChIKey: BJBPUDKXHRDUAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.203658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.327069
• LogD (pH = 7.4): 3.2548597
• Log P: 3.2920055
• 摩尔折射率: 110.8859 cm^3
• 极化性: 41.344746 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: 2.85
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7