methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 387294
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(Cc1ccc(F)cc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C28H29FN4O3/c1-18(15-20-9-12-21(29)13-10-20)31-22-16-23-25(26(28(35)36-3)33(2)27(23)30-17-22)32-24(34)14-11-19-7-5-4-6-8-19/h4-10,12-13,16-18,31H,11,14-15H2,1-3H3,(H,32,34)
• InChIKey: ZRSQBNQTSFDZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[2-(4-fluorophenyl)-1-methylethyl]amino}-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.569837
• LogD (pH = 7.4): 5.580577
• Log P: 5.58076
• 摩尔折射率: 140.1222 cm^3
• 极化性: 52.315163 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.23
• LOG S: -8.64
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9