methyl 3-acetamido-1-ethyl-5-{[1-(2-methoxyphenyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 423428
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(Cc1c(OC)cccc1)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NC(Cc1ccccc1OC)C
• InChI: InChI=1S/C23H28N4O4/c1-6-27-21(23(29)31-5)20(26-15(3)28)18-12-17(13-24-22(18)27)25-14(2)11-16-9-7-8-10-19(16)30-4/h7-10,12-14,25H,6,11H2,1-5H3,(H,26,28)
• InChIKey: SHHBSSMTKWWMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-{[1-(2-methoxyphenyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-{[1-(2-methoxyphenyl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-{[2-(2-methoxyphenyl)-1-methylethyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3480809
• LogD (pH = 7.4): 3.3581204
• Log P: 3.3582861
• 摩尔折射率: 121.7947 cm^3
• 极化性: 45.59153 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.43
• LOG S: -6.38
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6