methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 407481
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(c(cc1)OC)OCC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCOc1cc(CNc2cnc3c(c2)c(NC(=O)C2CCOC2)c(n3CC)C(=O)OC)ccc1OC
• InChI: InChI=1S/C26H32N4O6/c1-5-30-23(26(32)34-4)22(29-25(31)17-9-10-35-15-17)19-12-18(14-28-24(19)30)27-13-16-7-8-20(33-3)21(11-16)36-6-2/h7-8,11-12,14,17,27H,5-6,9-10,13,15H2,1-4H3,(H,29,31)
• InChIKey: WPHIGCKXMSFKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-ethoxy-4-methoxybenzyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9760203
• LogD (pH = 7.4): 2.9843643
• Log P: 2.9845312
• 摩尔折射率: 137.8284 cm^3
• 极化性: 51.85846 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 3.7
• LOG S: -6.31
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 6