methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 386746
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC1CCN(C(=O)C)CC1)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H35N5O4/c1-18(2)17-33-26(28(36)37-4)25(31-24(35)14-20-8-6-5-7-9-20)23-15-22(16-29-27(23)33)30-21-10-12-32(13-11-21)19(3)34/h5-9,15-16,18,21,30H,10-14,17H2,1-4H3,(H,31,35)
• InChIKey: MEHWZDPEWPUQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0518558
• LogD (pH = 7.4): 3.0616014
• Log P: 3.0617836
• 摩尔折射率: 144.9849 cm^3
• 极化性: 54.67813 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.23
• LOG S: -6.42
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7