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

• ChemBase编号: 400600
• 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)NCc1occc1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccco1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O5/c1-32-12-10-29-23(25(31)33-2)22(28-21(30)13-17-7-4-3-5-8-17)20-14-18(15-27-24(20)29)26-16-19-9-6-11-34-19/h3-9,11,14-15,26H,10,12-13,16H2,1-2H3,(H,28,30)
• InChIKey: ABBPJCJHWOCPBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2956293
• LogD (pH = 7.4): 3.3013937
• Log P: 3.3015242
• 摩尔折射率: 129.5654 cm^3
• 极化性: 48.46815 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: 3.53
• LOG S: -6.41
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 9