2,6-dihydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 600480
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(O)cccc1O
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(O)cccc1O)CCc1ccccn1
• InChI: InChI=1S/C21H22N4O3/c1-25(13-10-16-7-2-3-11-22-16)20-15(6-5-12-23-20)14-24-21(28)19-17(26)8-4-9-18(19)27/h2-9,11-12,26-27H,10,13-14H2,1H3,(H,24,28)
• InChIKey: DJKUZNLLLPRHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• 别名: 2,6-dihydroxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.045153
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8089209
• LogD (pH = 7.4): 3.6545117
• Log P: 3.775019
• 摩尔折射率: 107.8256 cm^3
• 极化性: 40.1958 Å^3
• 极化表面积: 98.58 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: 5
• 质子供体: 3
• Log P: 3.44
• LOG S: -3.02
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7