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

• ChemBase编号: 431161
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC(CC)CC)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC(CC)CC)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C19H28N4O4/c1-6-12(7-2)9-20-13-8-14-16(22-15(24)11-26-4)17(19(25)27-5)23(3)18(14)21-10-13/h8,10,12,20H,6-7,9,11H2,1-5H3,(H,22,24)
• InChIKey: IFHBZGSBHGHRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.75
• LOG S: -5.16
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 106.1961 cm^3
• 极化性: 39.789616 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 10.762468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6758423
• LogD (pH = 7.4): 2.6884146
• Log P: 2.688759