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

• ChemBase编号: 458767
• 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(NCC(CC)CC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC)CC
• InChI: InChI=1S/C22H34N4O3/c1-7-16(8-2)12-23-17-11-18-19(25-15(5)27)20(22(28)29-6)26(10-9-14(3)4)21(18)24-13-17/h11,13-14,16,23H,7-10,12H2,1-6H3,(H,25,27)
• InChIKey: YBABXEMTIZBXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.461734
• LogD (pH = 7.4): 4.473609
• Log P: 4.4737988
• 摩尔折射率: 118.1649 cm^3
• 极化性: 44.599808 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.08
• LOG S: -6.6
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7