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

• ChemBase编号: 777077
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC(C)C
• InChI: InChI=1S/C24H27N5O3/c1-14(2)27-17-11-19-21(28-15(3)30)22(24(31)32-4)29(23(19)26-13-17)10-9-16-12-25-20-8-6-5-7-18(16)20/h5-8,11-14,25,27H,9-10H2,1-4H3,(H,28,30)
• InChIKey: ANEPBMUPLHYSKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6036034
• LogD (pH = 7.4): 3.614542
• Log P: 3.6147194
• 摩尔折射率: 126.418 cm^3
• 极化性: 48.268208 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.5
• LOG S: -6.78
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 6