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

• ChemBase编号: 466748
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)CC)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1ccc(cc1)OC)C(=O)OC)CC
• InChI: InChI=1S/C25H32N4O4/c1-6-18(7-2)28-19-14-21-22(27-16(3)30)23(25(31)33-5)29(24(21)26-15-19)13-12-17-8-10-20(32-4)11-9-17/h8-11,14-15,18,28H,6-7,12-13H2,1-5H3,(H,27,30)
• InChIKey: IFWUVOBQGYUCOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.393005
• LogD (pH = 7.4): 4.403164
• Log P: 4.403331
• 摩尔折射率: 130.8427 cm^3
• 极化性: 49.269245 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.49
• LOG S: -6.32
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7