methyl 5-[(4-hydroxybutan-2-yl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 448523
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)COc1ccccc1)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O5/c1-14(9-10-27)24-15-11-17-19(20(22(29)30-3)26(2)21(17)23-12-15)25-18(28)13-31-16-7-5-4-6-8-16/h4-8,11-12,14,24,27H,9-10,13H2,1-3H3,(H,25,28)
• InChIKey: SZDFAIRBTBUSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-methyl-3-(2-phenoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-1-methyl-3-[(phenoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.746928
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0215962
• LogD (pH = 7.4): 2.0324478
• Log P: 2.0327764
• 摩尔折射率: 118.3351 cm^3
• 极化性: 44.468063 Å^3
• 极化表面积: 114.71 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: 3
• Log P: 3.01
• LOG S: -5.49
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9