methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 667455
• 分子式: C28H34N6O4
• 平均质量: 518.60736
• 单一同位素质量: 518.2641536
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCn1nccc1)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCCc1ccccc1)NC(CCn1cccn1)C
• InChI: InChI=1S/C28H34N6O4/c1-20(12-16-33-14-8-13-30-33)31-22-17-23-25(32-24(35)19-37-2)26(28(36)38-3)34(27(23)29-18-22)15-7-11-21-9-5-4-6-10-21/h4-6,8-10,13-14,17-18,20,31H,7,11-12,15-16,19H2,1-3H3,(H,32,35)
• InChIKey: RNJAGHOGGAALEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7085247
• LogD (pH = 7.4): 3.7188215
• Log P: 3.7191372
• 摩尔折射率: 159.4951 cm^3
• 极化性: 55.617085 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.52
• LOG S: -7.6
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 12