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

• ChemBase编号: 374921
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(cc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O4/c1-4-28-21(24(30)31-3)20(27-23(29)17-9-10-32-14-17)19-11-18(13-26-22(19)28)25-12-16-7-5-15(2)6-8-16/h5-8,11,13,17,25H,4,9-10,12,14H2,1-3H3,(H,27,29)
• InChIKey: JHCGVQCAMAOTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-{[(4-methylphenyl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-{[(4-methylphenyl)methyl]amino}-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-[(4-methylbenzyl)amino]-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): 3.4479656
• LogD (pH = 7.4): 3.45632
• Log P: 3.4564872
• 摩尔折射率: 125.1946 cm^3
• 极化性: 46.71873 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: 4.01
• LOG S: -6.37
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6