methyl 5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 817322
• 分子式: C29H31N5O4
• 平均质量: 513.58754
• 单一同位素质量: 513.2376045
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1nc(ccc1)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc(n1)C
• InChI: InChI=1S/C29H31N5O4/c1-19-7-6-10-22(32-19)16-30-23-15-24-25(33-28(35)21-12-14-38-18-21)26(29(36)37-2)34(27(24)31-17-23)13-11-20-8-4-3-5-9-20/h3-10,15,17,21,30H,11-14,16,18H2,1-2H3,(H,33,35)
• InChIKey: KIIXAJSGTYLZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(6-methyl-2-pyridinyl)methyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.24718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.521673
• LogD (pH = 7.4): 3.5935168
• Log P: 3.5945618
• 摩尔折射率: 146.6848 cm^3
• 极化性: 55.334343 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.08
• LOG S: -7.52
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9