methyl 1-ethyl-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 447930
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(OCCO)ccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CC)C(=O)OC
• InChI: InChI=1S/C25H30N4O6/c1-3-29-22(25(32)33-2)21(28-24(31)17-7-9-34-15-17)20-12-18(14-27-23(20)29)26-13-16-5-4-6-19(11-16)35-10-8-30/h4-6,11-12,14,17,26,30H,3,7-10,13,15H2,1-2H3,(H,28,31)
• InChIKey: JIJKFJKMQLTWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-{[3-(2-hydroxyethoxy)benzyl]amino}-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247575
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.0867813
• LogD (pH = 7.4): 2.0951254
• Log P: 2.0952926
• 摩尔折射率: 132.9089 cm^3
• 极化性: 49.966736 Å^3
• 极化表面积: 123.94 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: 3
• Log P: 2.56
• LOG S: -5.71
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 9