methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 630189
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(C(O)(C)C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC(C(O)(C)C)C
• InChI: InChI=1S/C26H34N4O4/c1-16(2)15-30-23(25(32)34-6)22(29-21(31)12-18-10-8-7-9-11-18)20-13-19(14-27-24(20)30)28-17(3)26(4,5)33/h7-11,13-14,16-17,28,33H,12,15H2,1-6H3,(H,29,31)
• InChIKey: OXXGULFDMRNORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271658
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.224587
• LogD (pH = 7.4): 4.2315617
• Log P: 4.2317076
• 摩尔折射率: 135.0307 cm^3
• 极化性: 51.12972 Å^3
• 极化表面积: 105.48 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: 3
• Log P: 4.83
• LOG S: -7.13
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8