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

• ChemBase编号: 360347
• 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(NCC(C)(C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C25H32N4O4/c1-16(30)28-21-20-13-18(27-15-25(2,3)4)14-26-23(20)29(22(21)24(31)33-6)12-11-17-7-9-19(32-5)10-8-17/h7-10,13-14,27H,11-12,15H2,1-6H3,(H,28,30)
• InChIKey: XGRSZMJOAQMKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.195577
• LogD (pH = 7.4): 4.207023
• Log P: 4.207207
• 摩尔折射率: 130.7696 cm^3
• 极化性: 49.26932 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.45
• LOG S: -6.9
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8