methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 452673
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cscc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccsc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-33-12-11-30-24(26(32)34-2)23(29-22(31)9-8-18-6-4-3-5-7-18)21-14-20(16-28-25(21)30)27-15-19-10-13-35-17-19/h3-7,10,13-14,16-17,27H,8-9,11-12,15H2,1-2H3,(H,29,31)
• InChIKey: LSSTYPXWYYFNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.458294
• LogD (pH = 7.4): 4.4661427
• Log P: 4.466288
• 摩尔折射率: 138.8813 cm^3
• 极化性: 52.08929 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: 4.56
• LOG S: -7.75
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10