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

• ChemBase编号: 476714
• 分子式: C28H32N4O6
• 平均质量: 520.57688
• 单一同位素质量: 520.23218476
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1c(c(OC)ccc1)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C28H32N4O6/c1-17(2)11-12-32-24(28(34)37-5)23(31-27(33)22-10-7-13-38-22)20-14-19(16-30-26(20)32)29-15-18-8-6-9-21(35-3)25(18)36-4/h6-10,13-14,16-17,29H,11-12,15H2,1-5H3,(H,31,33)
• InChIKey: JMQDRQKOVYEYAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.655825
• LogD (pH = 7.4): 4.663777
• Log P: 4.66391
• 摩尔折射率: 145.8191 cm^3
• 极化性: 54.645813 Å^3
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 5.34
• LOG S: -7.2
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 8