methyl 5-(cyclopentylamino)-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 856051
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCCC1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)OC)c2c(n1C)ncc(c2)NC1CCCC1
• InChI: InChI=1S/C23H26N4O4/c1-27-20(23(29)31-3)19(26-22(28)14-8-10-17(30-2)11-9-14)18-12-16(13-24-21(18)27)25-15-6-4-5-7-15/h8-13,15,25H,4-7H2,1-3H3,(H,26,28)
• InChIKey: BYLPPZGDWCLYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclopentylamino)-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclopentylamino)-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclopentylamino)-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7696283
• LogD (pH = 7.4): 3.7805042
• Log P: 3.7806451
• 摩尔折射率: 120.3434 cm^3
• 极化性: 44.91785 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.43
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5