N-(2-hydroxypyridin-3-yl)-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 749449
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(Nc1c(nccc1)O)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: CC(c1ccccn1)N(Cc1cccc(c1)C(=O)Nc1cccnc1O)C
• InChI: InChI=1S/C21H22N4O2/c1-15(18-9-3-4-11-22-18)25(2)14-16-7-5-8-17(13-16)20(26)24-19-10-6-12-23-21(19)27/h3-13,15H,14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: SLOVJFKDDXAXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypyridin-3-yl)-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2-hydroxypyridin-3-yl)-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• 别名: N-(2-hydroxypyridin-3-yl)-3-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.590232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8301517
• LogD (pH = 7.4): 3.118861
• Log P: 3.236784
• 摩尔折射率: 106.6991 cm^3
• 极化性: 40.229385 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6