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

• ChemBase编号: 380753
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CO)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C24H30N4O4/c1-15(2)13-28-22(24(31)32-4)21(27-20(30)10-17-8-6-5-7-9-17)19-11-18(12-25-23(19)28)26-16(3)14-29/h5-9,11-12,15-16,26,29H,10,13-14H2,1-4H3,(H,27,30)
• InChIKey: YSHZJSPQZNZSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271753
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5268874
• LogD (pH = 7.4): 3.534403
• Log P: 3.5345562
• 摩尔折射率: 125.9737 cm^3
• 极化性: 47.449303 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.12
• LOG S: -6.05
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8