methyl 1-(2-methylpropyl)-5-[(2-phenylpropyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 489912
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCC(c1ccccc1)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCC(c1ccccc1)C
• InChI: InChI=1S/C28H31N5O3/c1-18(2)17-33-25(28(35)36-4)24(32-27(34)21-11-8-12-29-15-21)23-13-22(16-31-26(23)33)30-14-19(3)20-9-6-5-7-10-20/h5-13,15-16,18-19,30H,14,17H2,1-4H3,(H,32,34)
• InChIKey: HTQBGVSMPFMXGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.951294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9731345
• LogD (pH = 7.4): 4.9881573
• Log P: 4.9883523
• 摩尔折射率: 142.8935 cm^3
• 极化性: 53.58191 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: 5.74
• LOG S: -7.54
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8