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

• ChemBase编号: 391109
• 分子式: C27H33N5O5
• 平均质量: 507.58142
• 单一同位素质量: 507.24816918
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCN(CC1)C(=O)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O5/c1-18(33)31-11-9-20(10-12-31)29-21-16-22-24(30-23(34)15-19-7-5-4-6-8-19)25(27(35)37-3)32(13-14-36-2)26(22)28-17-21/h4-8,16-17,20,29H,9-15H2,1-3H3,(H,30,34)
• InChIKey: GSCSNOQFBUNTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7609907
• LogD (pH = 7.4): 1.7703279
• Log P: 1.7705048
• 摩尔折射率: 142.2842 cm^3
• 极化性: 53.546303 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.72
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 8