methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 455346
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(n(nc1C)CC)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H26N6O4/c1-6-29-14(3)17(13(2)27-29)12-24-15-10-16-19(26-22(30)18-8-7-9-33-18)20(23(31)32-5)28(4)21(16)25-11-15/h7-11,24H,6,12H2,1-5H3,(H,26,30)
• InChIKey: VYGOGARLHQYOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(2-furoylamino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4733715
• LogD (pH = 7.4): 2.4837706
• Log P: 2.4839337
• 摩尔折射率: 137.8637 cm^3
• 极化性: 46.198105 Å^3
• 极化表面积: 116.21 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: 8
• 质子供体: 2
• Log P: 2.77
• LOG S: -7.08
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 6