methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 493211
• 分子式: C26H24ClFN4O3
• 平均质量: 494.9451632
• 单一同位素质量: 494.15209655
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(F)cccc1Cl)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H24ClFN4O3/c1-32-24(26(34)35-2)23(31-22(33)12-11-16-7-4-3-5-8-16)18-13-17(14-30-25(18)32)29-15-19-20(27)9-6-10-21(19)28/h3-10,13-14,29H,11-12,15H2,1-2H3,(H,31,33)
• InChIKey: SMLPQPYYXPZTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-6-fluorobenzyl)amino]-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.47096
• LogD (pH = 7.4): 5.4794154
• Log P: 5.4795685
• 摩尔折射率: 135.7532 cm^3
• 极化性: 50.607323 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.98
• LOG S: -8.66
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8