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

• ChemBase编号: 516836
• 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)NCc1cc(c(cc1)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H30N4O4/c1-5-29-22(25(31)32-4)21(28-24(30)18-8-9-33-14-18)20-11-19(13-27-23(20)29)26-12-17-7-6-15(2)16(3)10-17/h6-7,10-11,13,18,26H,5,8-9,12,14H2,1-4H3,(H,28,30)
• InChIKey: YHQYLHSXHQAPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-dimethylphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-dimethylphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-dimethylbenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.961388
• LogD (pH = 7.4): 3.9697413
• Log P: 3.9699085
• 摩尔折射率: 130.2358 cm^3
• 极化性: 48.48134 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.46
• LOG S: -6.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6