methyl 5-{[(5-ethylfuran-2-yl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 335314
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1oc(cc1)CC)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: CCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C26H29N5O4/c1-5-19-8-9-20(35-19)14-28-18-11-21-22(30-25(32)17-7-6-10-27-12-17)23(26(33)34-4)31(15-16(2)3)24(21)29-13-18/h6-13,16,28H,5,14-15H2,1-4H3,(H,30,32)
• InChIKey: CHIPJMIXSQUIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(5-ethylfuran-2-yl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(5-ethylfuran-2-yl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(5-ethyl-2-furyl)methyl]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): 4.107008
• LogD (pH = 7.4): 4.1169205
• Log P: 4.1170487
• 摩尔折射率: 135.7315 cm^3
• 极化性: 50.456352 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 4.89
• LOG S: -7.2
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7