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

• ChemBase编号: 842742
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CC)CC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)CC
• InChI: InChI=1S/C26H34N4O3/c1-6-19(7-2)28-20-14-21-23(29-22(31)13-18-11-9-8-10-12-18)24(26(32)33-5)30(16-17(3)4)25(21)27-15-20/h8-12,14-15,17,19,28H,6-7,13,16H2,1-5H3,(H,29,31)
• InChIKey: PBPBWECWUTXDTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.616182
• LogD (pH = 7.4): 5.6263237
• Log P: 5.6265106
• 摩尔折射率: 133.478 cm^3
• 极化性: 50.50991 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.47
• LOG S: -6.95
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7