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

• ChemBase编号: 315051
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1sccc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1cccs1
• InChI: InChI=1S/C24H24N4O3S/c1-28-22(24(30)31-2)21(27-20(29)11-10-16-7-4-3-5-8-16)19-13-17(14-26-23(19)28)25-15-18-9-6-12-32-18/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,27,29)
• InChIKey: DEGUEQVMWXWTRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.637717
• LogD (pH = 7.4): 4.645558
• Log P: 4.645703
• 摩尔折射率: 127.6219 cm^3
• 极化性: 47.709553 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.8
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8