N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 476333
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1occ(c(=O)c1)O)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-23(12-14-6-3-2-4-7-14)19-15(8-5-9-21-19)11-22-20(26)18-10-16(24)17(25)13-27-18/h2-10,13,25H,11-12H2,1H3,(H,22,26)
• InChIKey: GUGGAUPROYUMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.872616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6337875
• LogD (pH = 7.4): 2.2844179
• Log P: 2.3224905
• 摩尔折射率: 103.7375 cm^3
• 极化性: 38.12712 Å^3
• 极化表面积: 91.76 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: 1.28
• LOG S: -2.96
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6