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

• ChemBase编号: 478601
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCCc1ccccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCCc1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C25H26N4O5/c1-32-14-12-29-22(25(31)33-2)21(28-24(30)20-9-6-13-34-20)19-15-18(16-27-23(19)29)26-11-10-17-7-4-3-5-8-17/h3-9,13,15-16,26H,10-12,14H2,1-2H3,(H,28,30)
• InChIKey: CSQKLYTVGFKBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.598842
• LogD (pH = 7.4): 3.609846
• Log P: 3.61002
• 摩尔折射率: 130.269 cm^3
• 极化性: 48.38136 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.53
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 9