methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[1-(4-methylphenyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 526852
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(Cc1ccc(cc1)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C27H36N4O4/c1-17(2)11-12-31-25(27(33)35-6)24(30-23(32)16-34-5)22-14-21(15-28-26(22)31)29-19(4)13-20-9-7-18(3)8-10-20/h7-10,14-15,17,19,29H,11-13,16H2,1-6H3,(H,30,32)
• InChIKey: ACYQMGBMXVERKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[1-(4-methylphenyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[1-(4-methylphenyl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-5-{[1-methyl-2-(4-methylphenyl)ethyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.099258
• LogD (pH = 7.4): 5.1090584
• Log P: 5.1093674
• 摩尔折射率: 140.4997 cm^3
• 极化性: 52.890415 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.12
• LOG S: -7.57
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9