methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 376779
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(cn2)NCCC)CCC(C)C)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)COC)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C20H30N4O4/c1-6-8-21-14-10-15-17(23-16(25)12-27-4)18(20(26)28-5)24(9-7-13(2)3)19(15)22-11-14/h10-11,13,21H,6-9,12H2,1-5H3,(H,23,25)
• InChIKey: AADIMMZETDVDSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0330243
• LogD (pH = 7.4): 3.0452263
• Log P: 3.045567
• 摩尔折射率: 110.9447 cm^3
• 极化性: 41.62613 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6