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

• ChemBase编号: 389673
• 分子式: C27H33N5O5
• 平均质量: 507.58142
• 单一同位素质量: 507.24816918
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCN(C(=O)C)CC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCN(CC1)C(=O)C)NC(=O)C
• InChI: InChI=1S/C27H33N5O5/c1-17(33)29-24-23-15-21(30-20-10-12-31(13-11-20)18(2)34)16-28-26(23)32(25(24)27(35)37-4)14-9-19-5-7-22(36-3)8-6-19/h5-8,15-16,20,30H,9-14H2,1-4H3,(H,29,33)
• InChIKey: NKVYRUJWMARCJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8286791
• LogD (pH = 7.4): 1.8384416
• Log P: 1.8386036
• 摩尔折射率: 142.3496 cm^3
• 极化性: 53.455364 Å^3
• 极化表面积: 114.79 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: 7
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.67
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7