methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 526238
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCC=C(C)C)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCC=C(C)C)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-19(2)10-9-11-20(3)30-22-17-23-25(31-24(33)16-21-12-7-6-8-13-21)26(28(34)36-5)32(14-15-35-4)27(23)29-18-22/h6-8,10,12-13,17-18,20,30H,9,11,14-16H2,1-5H3,(H,31,33)
• InChIKey: BLZIPYHRKUYKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,5-dimethyl-4-hexen-1-yl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0176597
• LogD (pH = 7.4): 5.0276694
• Log P: 5.0278554
• 摩尔折射率: 145.4549 cm^3
• 极化性: 54.643097 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.77
• LOG S: -8.21
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11