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

• ChemBase编号: 493926
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCO)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCO)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-15-20-22(28-21(31)10-9-18-7-5-4-6-8-18)23(25(32)34-3)29(12-14-33-2)24(20)26-16-19/h4-8,15-17,27,30H,9-14H2,1-3H3,(H,28,31)
• InChIKey: OFIKMTZUBSBVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)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: 11.374083
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.737856
• LogD (pH = 7.4): 2.7476351
• Log P: 2.7478058
• 摩尔折射率: 132.7394 cm^3
• 极化性: 49.99401 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.38
• LOG S: -6.23
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11