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

• ChemBase编号: 823285
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-14-13-29-23(25(31)33-2)22(28-21(30)12-11-17-7-4-3-5-8-17)20-15-19(16-26-24(20)29)27-18-9-6-10-18/h3-5,7-8,15-16,18,27H,6,9-14H2,1-2H3,(H,28,30)
• InChIKey: YTDCSXVDCYMJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8616698
• LogD (pH = 7.4): 3.871337
• Log P: 3.8715062
• 摩尔折射率: 128.9751 cm^3
• 极化性: 48.636635 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: 4.38
• LOG S: -7.0
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9