methyl 5-[(butan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 705491
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(CC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O4/c1-4-17(2)28-19-15-20-22(29-25(31)21-11-8-14-34-21)23(26(32)33-3)30(24(20)27-16-19)13-12-18-9-6-5-7-10-18/h5-7,9-10,15-17,21,28H,4,8,11-14H2,1-3H3,(H,29,31)
• InChIKey: YQBYRPFUZUFZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4714546
• LogD (pH = 7.4): 4.481765
• Log P: 4.482112
• 摩尔折射率: 133.5952 cm^3
• 极化性: 50.400368 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 5.29
• LOG S: -6.83
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8