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

• ChemBase编号: 865346
• 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)C1COCC1)cc(NCC(C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NCC(C)C
• InChI: InChI=1S/C26H32N4O4/c1-17(2)14-27-20-13-21-22(29-25(31)19-10-12-34-16-19)23(26(32)33-3)30(24(21)28-15-20)11-9-18-7-5-4-6-8-18/h4-8,13,15,17,19,27H,9-12,14,16H2,1-3H3,(H,29,31)
• InChIKey: DMDVQQYYSLOCSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.107172
• LogD (pH = 7.4): 4.1190095
• Log P: 4.119222
• 摩尔折射率: 133.904 cm^3
• 极化性: 50.40055 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: 5.09
• LOG S: -6.75
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8