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

• ChemBase编号: 817385
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCSCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCSCC1)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O4S/c1-33-17-22(31)29-23-21-15-20(28-19-10-13-35-14-11-19)16-27-25(21)30(24(23)26(32)34-2)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15-16,19,28H,6,9-14,17H2,1-2H3,(H,29,31)
• InChIKey: LVKZFKVWFRDMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8556194
• LogD (pH = 7.4): 3.8653731
• Log P: 3.8656816
• 摩尔折射率: 141.6716 cm^3
• 极化性: 53.46512 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.39
• LOG S: -7.46
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9