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

• ChemBase编号: 485992
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1c3c(ccc1)cccc3)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cccc4c3cccc4)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C28H32N4O4/c1-18(2)12-13-32-26(28(34)36-4)25(31-24(33)17-35-3)23-14-21(16-30-27(23)32)29-15-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,14,16,18,29H,12-13,15,17H2,1-4H3,(H,31,33)
• InChIKey: PEHGRDFSHGYWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.871813
• LogD (pH = 7.4): 4.8799
• Log P: 4.8801866
• 摩尔折射率: 142.7349 cm^3
• 极化性: 55.023647 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: 5.84
• LOG S: -7.64
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8