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

• ChemBase编号: 660285
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(CNC(=O)c2c(c(O)ccc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccc(c1C)O)CCc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-16-19(9-5-10-20(16)27)22(28)25-15-17-7-6-13-24-21(17)26(2)14-11-18-8-3-4-12-23-18/h3-10,12-13,27H,11,14-15H2,1-2H3,(H,25,28)
• InChIKey: XUZPXDHHAWTQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.283014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3270833
• LogD (pH = 7.4): 3.2559783
• Log P: 3.2920055
• 摩尔折射率: 110.8859 cm^3
• 极化性: 41.345688 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