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

• ChemBase编号: 428097
• 分子式: C27H32N6O4
• 平均质量: 504.58078
• 单一同位素质量: 504.24850353
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCn1nccc1)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCn1cccn1)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H32N6O4/c1-19(10-13-32-12-7-11-29-32)30-21-17-22-24(31-23(34)16-20-8-5-4-6-9-20)25(27(35)37-3)33(14-15-36-2)26(22)28-18-21/h4-9,11-12,17-19,30H,10,13-16H2,1-3H3,(H,31,34)
• InChIKey: LUZFPBXVYJEXMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2127593
• LogD (pH = 7.4): 3.222735
• Log P: 3.2229202
• 摩尔折射率: 154.8385 cm^3
• 极化性: 53.85169 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.71
• LOG S: -7.32
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 11