methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 612376
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)OC)c2c(n1C)ncc(c2)NC(C(O)(C)C)C
• InChI: InChI=1S/C23H28N4O5/c1-13(23(2,3)30)25-15-11-17-18(19(22(29)32-6)27(4)20(17)24-12-15)26-21(28)14-7-9-16(31-5)10-8-14/h7-13,25,30H,1-6H3,(H,26,28)
• InChIKey: ODELTYPLAOYCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.733203
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8419178
• LogD (pH = 7.4): 2.8494704
• Log P: 2.849568
• 摩尔折射率: 123.6983 cm^3
• 极化性: 46.27864 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.41
• LOG S: -6.07
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 6