3-(1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 789567
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(N3C(=O)OCC3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C17H22N6O3/c1-2-22-14-13(20-16(22)18)9-11(10-19-14)15(24)21-5-3-12(4-6-21)23-7-8-26-17(23)25/h9-10,12H,2-8H2,1H3,(H2,18,20)
• InChIKey: VZIUUWOIXNIEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-{1-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19104555
• LogD (pH = 7.4): -0.15590763
• Log P: -0.15543921
• 摩尔折射率: 94.8319 cm^3
• 极化性: 35.9115 Å^3
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -3.41
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 3