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

• ChemBase编号: 330568
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(OC)(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(OC)(C)C)C)NC(=O)C
• InChI: InChI=1S/C27H36N4O5/c1-17(15-27(3,4)36-7)29-20-14-22-23(30-18(2)32)24(26(33)35-6)31(25(22)28-16-20)13-12-19-8-10-21(34-5)11-9-19/h8-11,14,16-17,29H,12-13,15H2,1-7H3,(H,30,32)
• InChIKey: ALECZHMXEGQJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-methoxy-4-methylpentan-2-yl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-methoxy-1,3-dimethylbutyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.701316
• LogD (pH = 7.4): 3.7114472
• Log P: 3.7116141
• 摩尔折射率: 142.012 cm^3
• 极化性: 53.650307 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.83
• LOG S: -6.86
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9