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

• ChemBase编号: 710256
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC(CC(C)C)C
• InChI: InChI=1S/C27H33N5O3/c1-16(2)12-17(3)30-20-13-22-24(31-18(4)33)25(27(34)35-5)32(26(22)29-15-20)11-10-19-14-28-23-9-7-6-8-21(19)23/h6-9,13-17,28,30H,10-12H2,1-5H3,(H,31,33)
• InChIKey: KGCUEKWGHMENNW-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-[(4-methylpentan-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-[(4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1,3-dimethylbutyl)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: 11.467033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.8581877
• LogD (pH = 7.4): 4.868658
• Log P: 4.8688297
• 摩尔折射率: 140.0916 cm^3
• 极化性: 53.798428 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 3
• Log P: 5.96
• LOG S: -7.68
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8