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

• ChemBase编号: 399492
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1ccc(cc1)OC)C(=O)OC)C
• InChI: InChI=1S/C24H30N4O4/c1-6-15(2)26-18-13-20-21(27-16(3)29)22(24(30)32-5)28(23(20)25-14-18)12-11-17-7-9-19(31-4)10-8-17/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,29)
• InChIKey: KPUOBKOMFUWONJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8700948
• LogD (pH = 7.4): 3.8806362
• Log P: 3.8808086
• 摩尔折射率: 126.3187 cm^3
• 极化性: 47.429306 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: 4.96
• LOG S: -6.45
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7