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

• ChemBase编号: 728121
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-19(20(27)14-16)22(28)25-15-17-6-5-12-24-21(17)26(2)13-10-18-7-3-4-11-23-18/h3-9,11-12,14,27H,10,13,15H2,1-2H3,(H,25,28)
• InChIKey: UMIWLAYHLSFJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• 别名: 2-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: 8.296166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.976459
• LogD (pH = 7.4): 3.8595953
• Log P: 3.9420056
• 摩尔折射率: 110.8859 cm^3
• 极化性: 41.34599 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: 3.54
• LOG S: -3.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7