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

• ChemBase编号: 821185
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(C)(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C26H31N5O3/c1-16(32)30-22-20-12-18(29-15-26(2,3)4)14-28-24(20)31(23(22)25(33)34-5)11-10-17-13-27-21-9-7-6-8-19(17)21/h6-9,12-14,27,29H,10-11,15H2,1-5H3,(H,30,32)
• InChIKey: RZFPFHPCMXHHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467046
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4520106
• LogD (pH = 7.4): 4.463456
• Log P: 4.46364
• 摩尔折射率: 135.3929 cm^3
• 极化性: 51.954853 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.52
• LOG S: -7.51
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8