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

• ChemBase编号: 332688
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(c(cc1)OC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(c(c3)C)OC)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C26H34N4O5/c1-16(2)9-10-30-24(26(32)35-6)23(29-22(31)15-33-4)20-12-19(14-28-25(20)30)27-13-18-7-8-21(34-5)17(3)11-18/h7-8,11-12,14,16,27H,9-10,13,15H2,1-6H3,(H,29,31)
• InChIKey: HWTKWFGLSRBGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.238019
• LogD (pH = 7.4): 4.2461724
• Log P: 4.24646
• 摩尔折射率: 137.7891 cm^3
• 极化性: 51.810005 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.09
• LOG S: -7.13
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8