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

• ChemBase编号: 728517
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(Cc1cnccc1)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2c(n1CC(C)C)ncc(c2)NC(Cc1cccnc1)C
• InChI: InChI=1S/C29H33N5O3/c1-19(2)18-34-27(29(36)37-4)26(33-25(35)14-21-9-6-5-7-10-21)24-15-23(17-31-28(24)34)32-20(3)13-22-11-8-12-30-16-22/h5-12,15-17,19-20,32H,13-14,18H2,1-4H3,(H,33,35)
• InChIKey: UPLDSXLCWGKKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.756956
• LogD (pH = 7.4): 5.015209
• Log P: 5.02012
• 摩尔折射率: 146.8921 cm^3
• 极化性: 55.445343 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.48
• LOG S: -7.71
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9