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

• ChemBase编号: 606979
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1sccc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1cccs1
• InChI: InChI=1S/C23H24N4O4S/c1-14(2)12-27-20(23(29)30-3)19(26-22(28)15-6-7-31-13-15)18-9-16(10-25-21(18)27)24-11-17-5-4-8-32-17/h4-10,13-14,24H,11-12H2,1-3H3,(H,26,28)
• InChIKey: GEPRRMDLHLBGGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5981936
• LogD (pH = 7.4): 4.605417
• Log P: 4.605518
• 摩尔折射率: 125.2271 cm^3
• 极化性: 46.43002 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 4.8
• LOG S: -6.61
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7