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

• ChemBase编号: 398642
• 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)NCc1c(ccc(c1)C)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C28H31N5O3/c1-17(2)16-33-25(28(35)36-5)24(32-27(34)20-7-6-10-29-13-20)23-12-22(15-31-26(23)33)30-14-21-11-18(3)8-9-19(21)4/h6-13,15,17,30H,14,16H2,1-5H3,(H,32,34)
• InChIKey: JIJTURSGPWOOKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.64
• LOG S: -7.86
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 5.3492894
• LogD (pH = 7.4): 5.361404
• Log P: 5.3615613
• 摩尔折射率: 143.7493 cm^3
• 极化性: 53.50191 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.950907
• 质子受体: 5