methyl 2-{[(2,4-dimethoxyphenyl)methyl]amino}pyridine-4-carboxylate

• ChemBase编号: 528584
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: C(=O)(c1cc(ncc1)NCc1c(cc(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNc1nccc(c1)C(=O)OC
• InChI: InChI=1S/C16H18N2O4/c1-20-13-5-4-12(14(9-13)21-2)10-18-15-8-11(6-7-17-15)16(19)22-3/h4-9H,10H2,1-3H3,(H,17,18)
• InChIKey: LKKOQPMPAKUYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2,4-dimethoxyphenyl)methyl]amino}pyridine-4-carboxylate
• IUPAC传统名: methyl 2-{[(2,4-dimethoxyphenyl)methyl]amino}pyridine-4-carboxylate
• 别名: methyl 2-[(2,4-dimethoxybenzyl)amino]isonicotinate

理论计算性质

JChem

• Acid pKa: 18.806387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1497114
• LogD (pH = 7.4): 2.234217
• Log P: 2.2354167
• 摩尔折射率: 83.9727 cm^3
• 极化性: 31.47684 Å^3
• 极化表面积: 69.68 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: 1
• Log P: 2.78
• LOG S: -3.78
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7