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

• ChemBase编号: 493400
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(CC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C21H32N4O3/c1-7-14(4)11-22-16-10-17-18(24-15(5)26)19(21(27)28-6)25(9-8-13(2)3)20(17)23-12-16/h10,12-14,22H,7-9,11H2,1-6H3,(H,24,26)
• InChIKey: JAMMAQDKGWVAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(2-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(3-methylbutyl)-5-[(2-methylbutyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-(3-methylbutyl)-5-[(2-methylbutyl)amino]-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): 4.0171247
• LogD (pH = 7.4): 4.02904
• Log P: 4.02923
• 摩尔折射率: 113.5639 cm^3
• 极化性: 42.759365 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: 5.55
• LOG S: -6.29
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7