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

• ChemBase编号: 344356
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC1CCSCC1)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C26H32N4O3S/c1-17(2)16-30-24(26(32)33-3)23(29-22(31)13-18-7-5-4-6-8-18)21-14-20(15-27-25(21)30)28-19-9-11-34-12-10-19/h4-8,14-15,17,19,28H,9-13,16H2,1-3H3,(H,29,31)
• InChIKey: YEIQEVFPAIQIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6506968
• LogD (pH = 7.4): 4.6605597
• Log P: 4.660743
• 摩尔折射率: 139.7157 cm^3
• 极化性: 52.84175 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.26
• LOG S: -7.76
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7