methyl 2-{[(2,6-dimethoxyphenyl)methyl]amino}pyridine-4-carboxylate

• ChemBase编号: 578366
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(CNc2nccc(C(=O)OC)c2)c(OC)cccc1OC
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1c(OC)cccc1OC
• InChI: InChI=1S/C16H18N2O4/c1-20-13-5-4-6-14(21-2)12(13)10-18-15-9-11(7-8-17-15)16(19)22-3/h4-9H,10H2,1-3H3,(H,17,18)
• InChIKey: GNVNWOIYCZMEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2,6-dimethoxyphenyl)methyl]amino}pyridine-4-carboxylate
• IUPAC传统名: methyl 2-{[(2,6-dimethoxyphenyl)methyl]amino}pyridine-4-carboxylate
• 别名: methyl 2-[(2,6-dimethoxybenzyl)amino]isonicotinate

理论计算性质

JChem

• Acid pKa: 18.633966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1498759
• LogD (pH = 7.4): 2.2342193
• Log P: 2.2354167
• 摩尔折射率: 83.9727 cm^3
• 极化性: 31.477077 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