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

• ChemBase编号: 390248
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCC(O)CO)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)O
• InChI: InChI=1S/C24H30N4O5/c1-15(2)13-28-22(24(32)33-3)21(27-20(31)9-16-7-5-4-6-8-16)19-10-17(11-26-23(19)28)25-12-18(30)14-29/h4-8,10-11,15,18,25,29-30H,9,12-14H2,1-3H3,(H,27,31)
• InChIKey: BXKHZSMBXCPQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271005
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.4793055
• LogD (pH = 7.4): 2.4874845
• Log P: 2.487646
• 摩尔折射率: 127.5174 cm^3
• 极化性: 48.08373 Å^3
• 极化表面积: 125.71 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: 4
• Log P: 3.52
• LOG S: -5.47
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 9