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

• ChemBase编号: 687162
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC(CN(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC(CN(C)C)C
• InChI: InChI=1S/C24H33N5O4/c1-15(2)9-10-29-21(24(31)32-6)20(27-23(30)19-8-7-11-33-19)18-12-17(13-25-22(18)29)26-16(3)14-28(4)5/h7-8,11-13,15-16,26H,9-10,14H2,1-6H3,(H,27,30)
• InChIKey: KEWWWJOVJGZEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.552739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42152742
• LogD (pH = 7.4): 1.9544725
• Log P: 3.6899989
• 摩尔折射率: 130.718 cm^3
• 极化性: 48.896797 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.75
• LOG S: -5.28
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8