methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(oxan-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 579621
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCOCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCOCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H32N4O6/c1-33-16-22(31)29-23-21-14-19(28-18-9-12-36-13-10-18)15-27-25(21)30(24(23)26(32)35-3)11-8-17-4-6-20(34-2)7-5-17/h4-7,14-15,18,28H,8-13,16H2,1-3H3,(H,29,31)
• InChIKey: PFOBQWLSGLFBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(oxan-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75967
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3623378
• LogD (pH = 7.4): 2.3716645
• Log P: 2.3719678
• 摩尔折射率: 137.5562 cm^3
• 极化性: 51.80005 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.64
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8