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

• ChemBase编号: 385838
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(O)(C)C)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CC(O)(C)C)C
• InChI: InChI=1S/C24H30N4O5/c1-14(12-24(2,3)31)26-16-11-18-19(20(23(30)33-6)28(4)21(18)25-13-16)27-22(29)15-7-9-17(32-5)10-8-15/h7-11,13-14,26,31H,12H2,1-6H3,(H,27,29)
• InChIKey: QXXOIIQUFISEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769233
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8984628
• LogD (pH = 7.4): 2.9093862
• Log P: 2.9095278
• 摩尔折射率: 128.5637 cm^3
• 极化性: 48.11584 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.77
• LOG S: -6.27
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 7