methyl 3-(furan-3-amido)-5-[(5-methylhex-5-en-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 578223
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CCC(=C)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CCC(=C)C)C
• InChI: InChI=1S/C25H32N4O4/c1-15(2)7-8-17(5)27-19-11-20-21(28-24(30)18-9-10-33-14-18)22(25(31)32-6)29(13-16(3)4)23(20)26-12-19/h9-12,14,16-17,27H,1,7-8,13H2,2-6H3,(H,28,30)
• InChIKey: DGRPOQWQOQRSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-[(5-methylhex-5-en-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-[(5-methylhex-5-en-2-yl)amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,4-dimethyl-4-penten-1-yl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.1345415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.082019
• LogD (pH = 7.4): 5.0924363
• Log P: 5.0925794
• 摩尔折射率: 130.9441 cm^3
• 极化性: 48.960995 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 6.04
• LOG S: -6.84
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9