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

• ChemBase编号: 400291
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCC(CC)C)NC(=O)C)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C)c(n2CC)C(=O)OC)C
• InChI: InChI=1S/C18H26N4O3/c1-6-11(3)9-19-13-8-14-15(21-12(4)23)16(18(24)25-5)22(7-2)17(14)20-10-13/h8,10-11,19H,6-7,9H2,1-5H3,(H,21,23)
• InChIKey: QWMDOUUZYIEPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7629428
• LogD (pH = 7.4): 2.7749288
• Log P: 2.7751198
• 摩尔折射率: 99.8903 cm^3
• 极化性: 37.241455 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.42
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5