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

• ChemBase编号: 525170
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCSC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)CCc2ccccc2)c2c(n1C)ncc(c2)NC1CSCC1
• InChI: InChI=1S/C23H26N4O3S/c1-27-21(23(29)30-2)20(26-19(28)9-8-15-6-4-3-5-7-15)18-12-17(13-24-22(18)27)25-16-10-11-31-14-16/h3-7,12-13,16,25H,8-11,14H2,1-2H3,(H,26,28)
• InChIKey: TWOLRSUXXYOUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-3-(3-phenylpropanamido)-5-[(thiolan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-methyl-3-(3-phenylpropanamido)-5-(thiolan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-methyl-3-[(3-phenylpropanoyl)amino]-5-(tetrahydro-3-thienylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.37902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.635477
• LogD (pH = 7.4): 3.644975
• Log P: 3.6451416
• 摩尔折射率: 125.8611 cm^3
• 极化性: 47.32066 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -7.41
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7