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

• ChemBase编号: 318088
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CC(OC)(C)C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC(CC(OC)(C)C)C
• InChI: InChI=1S/C28H38N4O4/c1-18(2)17-32-25(27(34)35-6)24(31-23(33)13-20-11-9-8-10-12-20)22-14-21(16-29-26(22)32)30-19(3)15-28(4,5)36-7/h8-12,14,16,18-19,30H,13,15,17H2,1-7H3,(H,31,33)
• InChIKey: OVNQORYFUGVVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-5-[(3-methoxy-1,3-dimethylbutyl)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): 4.924493
• LogD (pH = 7.4): 4.934607
• Log P: 4.934794
• 摩尔折射率: 144.6473 cm^3
• 极化性: 54.884514 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.81
• LOG S: -7.62
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9