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

• ChemBase编号: 442833
• 分子式: C30H33ClN4O5
• 平均质量: 565.05982
• 单一同位素质量: 564.21394786
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(c(c(cc1)OC)OC)Cl)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C30H33ClN4O5/c1-18(2)17-35-27(30(37)40-5)26(34-24(36)13-19-9-7-6-8-10-19)22-14-21(16-33-29(22)35)32-15-20-11-12-23(38-3)28(39-4)25(20)31/h6-12,14,16,18,32H,13,15,17H2,1-5H3,(H,34,36)
• InChIKey: VSFUZFWEUQYTDY-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-(2-phenylacetamido)-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-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-3,4-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): 5.813004
• LogD (pH = 7.4): 5.821098
• Log P: 5.8212585
• 摩尔折射率: 157.6064 cm^3
• 极化性: 59.676113 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: 6.24
• LOG S: -8.42
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8