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

• ChemBase编号: 378663
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCC(CC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC(CC)C)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C22H34N4O4/c1-7-15(4)11-23-16-10-17-19(25-18(27)13-29-5)20(22(28)30-6)26(9-8-14(2)3)21(17)24-12-16/h10,12,14-15,23H,7-9,11,13H2,1-6H3,(H,25,27)
• InChIKey: CTQOAARGNBAAPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8430607
• LogD (pH = 7.4): 3.8547742
• Log P: 3.8551085
• 摩尔折射率: 120.0173 cm^3
• 极化性: 45.3017 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.21
• LOG S: -5.99
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8