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

• ChemBase编号: 508674
• 分子式: C30H34N4O5
• 平均质量: 530.61476
• 单一同位素质量: 530.25292021
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(cc(cc1)OC)OC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C30H34N4O5/c1-19(2)18-34-28(30(36)39-5)27(33-26(35)13-20-9-7-6-8-10-20)24-14-22(17-32-29(24)34)31-16-21-11-12-23(37-3)15-25(21)38-4/h6-12,14-15,17,19,31H,13,16,18H2,1-5H3,(H,33,35)
• InChIKey: FWMZAQWJXBKBSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271817
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.20907
• LogD (pH = 7.4): 5.2170544
• Log P: 5.2172136
• 摩尔折射率: 152.8016 cm^3
• 极化性: 57.77046 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 6.03
• LOG S: -7.73
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8