methyl 5-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 463358
• 分子式: C28H30ClN5O5
• 平均质量: 552.0213
• 单一同位素质量: 551.19354677
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(c(c(cc1)OC)OC)Cl)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C28H30ClN5O5/c1-16(2)15-34-24(28(36)39-5)23(33-27(35)18-7-6-10-30-12-18)20-11-19(14-32-26(20)34)31-13-17-8-9-21(37-3)25(38-4)22(17)29/h6-12,14,16,31H,13,15H2,1-5H3,(H,33,35)
• InChIKey: OAUHLJVFKVCKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-3,4-dimethoxybenzyl)amino]-1-isobutyl-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.950903
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.6112914
• LogD (pH = 7.4): 4.6232653
• Log P: 4.6234207
• 摩尔折射率: 151.3981 cm^3
• 极化性: 56.938225 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.9
• LOG S: -7.33
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 7