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

• ChemBase编号: 324037
• 分子式: C22H28N4O6
• 平均质量: 444.48092
• 单一同位素质量: 444.20088464
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCC(O)CO)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC)O
• InChI: InChI=1S/C22H28N4O6/c1-13(2)6-7-26-19(22(30)31-3)18(25-21(29)17-5-4-8-32-17)16-9-14(10-24-20(16)26)23-11-15(28)12-27/h4-5,8-10,13,15,23,27-28H,6-7,11-12H2,1-3H3,(H,25,29)
• InChIKey: ALFIQZAEMNNQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydroxypropyl)amino]-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-dihydroxypropyl)amino]-3-(furan-2-amido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dihydroxypropyl)amino]-3-(2-furoylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.549686
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9260514
• LogD (pH = 7.4): 1.9342067
• Log P: 1.9343423
• 摩尔折射率: 120.5349 cm^3
• 极化性: 44.990356 Å^3
• 极化表面积: 138.85 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: 8
• 质子供体: 4
• Log P: 3.18
• LOG S: -5.05
• 极化表面积: 138.85 Å^2
• 可自由旋转的化学键: 9