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

• ChemBase编号: 384370
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC)C)NC(=O)c1ccco1
• InChI: InChI=1S/C21H26N4O5/c1-5-13(2)23-14-11-15-17(24-20(26)16-7-6-9-30-16)18(21(27)29-4)25(8-10-28-3)19(15)22-12-14/h6-7,9,11-13,23H,5,8,10H2,1-4H3,(H,24,26)
• InChIKey: LNUXLUHGVSYITH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8826334
• LogD (pH = 7.4): 2.8926306
• Log P: 2.892791
• 摩尔折射率: 114.5928 cm^3
• 极化性: 42.5728 Å^3
• 极化表面积: 107.62 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: 7
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.35
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7