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

• ChemBase编号: 492818
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCC(=C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCC(=C)C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-19(2)11-12-20(3)30-22-17-23-25(31-24(33)14-13-21-9-7-6-8-10-21)26(28(34)36-5)32(15-16-35-4)27(23)29-18-22/h6-10,17-18,20,30H,1,11-16H2,2-5H3,(H,31,33)
• InChIKey: MCUREAARHYCMII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.075588
• LogD (pH = 7.4): 5.085615
• Log P: 5.085789
• 摩尔折射率: 144.3824 cm^3
• 极化性: 54.64432 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.8
• LOG S: -8.1
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12