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

• ChemBase编号: 365458
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(Cc1c(OC)cccc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC(Cc1ccccc1OC)C
• InChI: InChI=1S/C26H34N4O4/c1-16(2)11-12-30-24(26(32)34-6)23(29-18(4)31)21-14-20(15-27-25(21)30)28-17(3)13-19-9-7-8-10-22(19)33-5/h7-10,14-17,28H,11-13H2,1-6H3,(H,29,31)
• InChIKey: UMJWLUWGOFRBNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.602251
• LogD (pH = 7.4): 4.6122313
• Log P: 4.6123962
• 摩尔折射率: 135.4683 cm^3
• 极化性: 51.111313 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: 5.89
• LOG S: -7.43
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8