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

• ChemBase编号: 553433
• 分子式: C25H24N6O3S
• 平均质量: 488.56146
• 单一同位素质量: 488.16305966
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1nccs1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCc1nccs1
• InChI: InChI=1S/C25H24N6O3S/c1-15(32)30-22-19-11-17(27-14-21-26-8-10-35-21)13-29-24(19)31(23(22)25(33)34-2)9-7-16-12-28-20-6-4-3-5-18(16)20/h3-6,8,10-13,27-28H,7,9,14H2,1-2H3,(H,30,32)
• InChIKey: PSMFOINPOHCNQS-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-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(1,3-thiazol-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-[2-(1H-indol-3-yl)ethyl]-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.291828
• LogD (pH = 7.4): 3.297658
• Log P: 3.2977688
• 摩尔折射率: 136.3986 cm^3
• 极化性: 51.954777 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 3
• Log P: 3.46
• LOG S: -7.25
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 8