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

• ChemBase编号: 487763
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1occc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccco1
• InChI: InChI=1S/C24H25N5O4/c1-15(2)14-29-21(24(31)32-3)20(28-23(30)16-6-4-8-25-11-16)19-10-17(12-27-22(19)29)26-13-18-7-5-9-33-18/h4-12,15,26H,13-14H2,1-3H3,(H,28,30)
• InChIKey: KTRPZUFAZWPOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(furan-2-ylmethyl)amino]-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(furan-2-ylmethyl)amino]-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-furylmethyl)amino]-1-isobutyl-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.950728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3849232
• LogD (pH = 7.4): 3.3948364
• Log P: 3.394965
• 摩尔折射率: 126.0578 cm^3
• 极化性: 46.856113 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.03
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7