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

• ChemBase编号: 492112
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCC(C)C)ncc(c2)NC(CC(C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-13(2)8-9-26-20(22(28)29-7)19(25-16(6)27)18-11-17(12-23-21(18)26)24-15(5)10-14(3)4/h11-15,24H,8-10H2,1-7H3,(H,25,27)
• InChIKey: KAXQBMQFXLSFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1,3-dimethylbutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.357138
• LogD (pH = 7.4): 4.367679
• Log P: 4.3678513
• 摩尔折射率: 118.0597 cm^3
• 极化性: 44.59973 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 5.86
• LOG S: -6.7
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7