methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 849522
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC(C)(C)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(C)(C)C)NC(=O)CC(C)C
• InChI: InChI=1S/C22H34N4O4/c1-14(2)10-17(27)25-18-16-11-15(24-13-22(3,4)5)12-23-20(16)26(8-9-29-6)19(18)21(28)30-7/h11-12,14,24H,8-10,13H2,1-7H3,(H,25,27)
• InChIKey: IJCZZJDFVIGBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7257352
• LogD (pH = 7.4): 3.736706
• Log P: 3.7368922
• 摩尔折射率: 119.7588 cm^3
• 极化性: 45.301674 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: 4.68
• LOG S: -6.17
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8