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

• ChemBase编号: 414593
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(F)ccc1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)Cc1ccccc1)NCc1cccc(c1)F
• InChI: InChI=1S/C27H27FN4O4/c1-35-12-11-32-25(27(34)36-2)24(31-23(33)14-18-7-4-3-5-8-18)22-15-21(17-30-26(22)32)29-16-19-9-6-10-20(28)13-19/h3-10,13,15,17,29H,11-12,14,16H2,1-2H3,(H,31,33)
• InChIKey: JKZKGSMDKFRNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3759136
• LogD (pH = 7.4): 4.383821
• Log P: 4.3839793
• 摩尔折射率: 137.3909 cm^3
• 极化性: 51.254543 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.5
• LOG S: -7.68
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9