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

• ChemBase编号: 475076
• 分子式: C24H29FN4O4
• 平均质量: 456.5098632
• 单一同位素质量: 456.21728365
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(F)cc1)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)F)NC(=O)CC(C)C
• InChI: InChI=1S/C24H29FN4O4/c1-15(2)11-20(30)28-21-19-12-18(26-13-16-5-7-17(25)8-6-16)14-27-23(19)29(9-10-32-3)22(21)24(31)33-4/h5-8,12,14-15,26H,9-11,13H2,1-4H3,(H,28,30)
• InChIKey: AVVJCVREEHXEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-fluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-fluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-fluorobenzyl)amino]-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9736817
• LogD (pH = 7.4): 3.9816167
• Log P: 3.9817631
• 摩尔折射率: 126.4455 cm^3
• 极化性: 47.206234 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: 4.42
• LOG S: -6.99
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8