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

• ChemBase编号: 362837
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(OC)cccc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccccc1OC
• InChI: InChI=1S/C26H28N4O5/c1-16(2)14-30-23(26(32)34-4)22(29-25(31)18-9-10-35-15-18)20-11-19(13-28-24(20)30)27-12-17-7-5-6-8-21(17)33-3/h5-11,13,15-16,27H,12,14H2,1-4H3,(H,29,31)
• InChIKey: IKICABRMHJLGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-{[(2-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-{[(2-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-1-isobutyl-5-[(2-methoxybenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5268807
• LogD (pH = 7.4): 4.5348544
• Log P: 4.534965
• 摩尔折射率: 134.8004 cm^3
• 极化性: 50.272453 Å^3
• 极化表面积: 107.62 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: 5.07
• LOG S: -6.54
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7