methyl 1-(2-methoxyethyl)-5-[(4-methylpentan-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 376248
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(C)C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O4/c1-18(2)15-19(3)29-21-16-22-24(30-23(32)12-11-20-9-7-6-8-10-20)25(27(33)35-5)31(13-14-34-4)26(22)28-17-21/h6-10,16-19,29H,11-15H2,1-5H3,(H,30,32)
• InChIKey: KNHMIXGXIOZWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-[(4-methylpentan-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-[(4-methylpentan-2-yl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,3-dimethylbutyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 4.9786572
• LogD (pH = 7.4): 4.9886923
• Log P: 4.9888663
• 摩尔折射率: 140.0039 cm^3
• 极化性: 53.044266 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 11.374095
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 5.76
• LOG S: -7.65
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 2