methyl 5-(cyclopentylamino)-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 465619
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCCC1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCCC1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H26N4O5/c1-29-11-9-26-19(22(28)30-2)18(25-21(27)17-8-5-10-31-17)16-12-15(13-23-20(16)26)24-14-6-3-4-7-14/h5,8,10,12-14,24H,3-4,6-7,9,11H2,1-2H3,(H,25,27)
• InChIKey: GHBARVJSSPLINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclopentylamino)-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclopentylamino)-3-(furan-2-amido)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclopentylamino)-3-(2-furoylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.539579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.941866
• LogD (pH = 7.4): 2.9514327
• Log P: 2.9515874
• 摩尔折射率: 117.3146 cm^3
• 极化性: 43.688656 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.73
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7