methyl 3-(furan-2-amido)-5-{[1-(2-methoxyphenyl)propan-2-yl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 407037
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(Cc1c(OC)cccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC(Cc1ccccc1OC)C
• InChI: InChI=1S/C25H26N4O5/c1-15(12-16-8-5-6-9-19(16)32-3)27-17-13-18-21(28-24(30)20-10-7-11-34-20)22(25(31)33-4)29(2)23(18)26-14-17/h5-11,13-15,27H,12H2,1-4H3,(H,28,30)
• InChIKey: YBJHDHQYDDPAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-{[1-(2-methoxyphenyl)propan-2-yl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-{[1-(2-methoxyphenyl)propan-2-yl]amino}-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-5-{[2-(2-methoxyphenyl)-1-methylethyl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9051166
• LogD (pH = 7.4): 3.9157326
• Log P: 3.9158993
• 摩尔折射率: 130.1075 cm^3
• 极化性: 48.365837 Å^3
• 极化表面积: 107.62 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: 7
• 质子供体: 2
• Log P: 4.57
• LOG S: -6.74
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7