methyl 1-(2-methylpropyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 483312
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1nc(ccc1)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1cccc(n1)C
• InChI: InChI=1S/C28H31N5O3/c1-18(2)17-33-26(28(35)36-4)25(32-24(34)13-20-10-6-5-7-11-20)23-14-22(16-30-27(23)33)29-15-21-12-8-9-19(3)31-21/h5-12,14,16,18,29H,13,15,17H2,1-4H3,(H,32,34)
• InChIKey: FVMZESILMUPHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-{[(6-methyl-2-pyridinyl)methyl]amino}-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4548216
• LogD (pH = 7.4): 4.526684
• Log P: 4.5277257
• 摩尔折射率: 141.7876 cm^3
• 极化性: 53.60137 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 5.03
• LOG S: -8.1
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8