methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 344903
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(cn2)NCCC)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H30N4O4/c1-3-12-26-18-15-19-21(28-24(30)20-10-7-14-33-20)22(25(31)32-2)29(23(19)27-16-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,15-16,20,26H,3,7,10-14H2,1-2H3,(H,28,30)
• InChIKey: KLIUOFCAKUFFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-5-(propylamino)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.053084
• LogD (pH = 7.4): 4.0651665
• Log P: 4.065537
• 摩尔折射率: 129.1764 cm^3
• 极化性: 48.5607 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.56
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7