methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 583729
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCCCC1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCCCC1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-33-14-13-30-24(26(32)34-2)23(29-22(31)15-18-9-5-3-6-10-18)21-16-20(17-27-25(21)30)28-19-11-7-4-8-12-19/h3,5-6,9-10,16-17,19,28H,4,7-8,11-15H2,1-2H3,(H,29,31)
• InChIKey: FTEWWVIKFCERHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3062444
• LogD (pH = 7.4): 4.3158937
• Log P: 4.316075
• 摩尔折射率: 133.5761 cm^3
• 极化性: 50.47534 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 4.94
• LOG S: -7.21
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8