methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 539249
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC1CCN(CC1)CC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: CCN1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C26H35N5O4/c1-5-30-11-9-18(10-12-30)28-19-15-20-22(29-25(32)21-7-6-14-35-21)23(26(33)34-4)31(13-8-17(2)3)24(20)27-16-19/h6-7,14-18,28H,5,8-13H2,1-4H3,(H,29,32)
• InChIKey: DWJQMRJSZPICOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(furan-2-amido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethyl-4-piperidinyl)amino]-3-(2-furoylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.552462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41854125
• LogD (pH = 7.4): 2.003768
• Log P: 3.6383934
• 摩尔折射率: 138.4798 cm^3
• 极化性: 51.85003 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.82
• LOG S: -5.96
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7