methyl 1-ethyl-3-(oxolane-3-amido)-5-[(2-phenylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 325850
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCC(c1ccccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC(c1ccccc1)C
• InChI: InChI=1S/C25H30N4O4/c1-4-29-22(25(31)32-3)21(28-24(30)18-10-11-33-15-18)20-12-19(14-27-23(20)29)26-13-16(2)17-8-6-5-7-9-17/h5-9,12,14,16,18,26H,4,10-11,13,15H2,1-3H3,(H,28,30)
• InChIKey: PTRSJMQTFRMUEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5852096
• LogD (pH = 7.4): 3.5964942
• Log P: 3.5966997
• 摩尔折射率: 129.38 cm^3
• 极化性: 48.560307 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.56
• LOG S: -6.59
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7