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

• ChemBase编号: 336237
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CC)CC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C27H34N4O4/c1-4-20(5-2)29-21-15-22-23(30-26(32)19-12-14-35-17-19)24(27(33)34-3)31(25(22)28-16-21)13-11-18-9-7-6-8-10-18/h6-10,15-16,19-20,29H,4-5,11-14,17H2,1-3H3,(H,30,32)
• InChIKey: YMKQAFTZXJXLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-5-[(pentan-3-yl)amino]-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-5-(pentan-3-ylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethylpropyl)amino]-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: 11.2471895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.683034
• LogD (pH = 7.4): 4.6931562
• Log P: 4.693347
• 摩尔折射率: 138.3752 cm^3
• 极化性: 52.240673 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.53
• LOG S: -6.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8