methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 550080
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(c(OC)ccc1)OC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N4O6/c1-5-29-21(25(31)34-4)20(28-24(30)16-9-10-35-14-16)18-11-17(13-27-23(18)29)26-12-15-7-6-8-19(32-2)22(15)33-3/h6-8,11,13,16,26H,5,9-10,12,14H2,1-4H3,(H,28,30)
• InChIKey: FGYZYLSSWLUYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dimethoxybenzyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247635
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6195002
• LogD (pH = 7.4): 2.62756
• Log P: 2.6277232
• 摩尔折射率: 133.0798 cm^3
• 极化性: 50.023273 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.58
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 6