ethyl 4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-amido}piperidine-1-carboxylate

• ChemBase编号: 582835
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nc2c1ncc(C(=O)NC1CCN(C(=O)OCC)CC1)c2)N)CC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H24N6O3/c1-3-23-14-13(21-16(23)18)9-11(10-19-14)15(24)20-12-5-7-22(8-6-12)17(25)26-4-2/h9-10,12H,3-8H2,1-2H3,(H2,18,21)(H,20,24)
• InChIKey: VZOPBERDGJKALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11356121
• LogD (pH = 7.4): 0.14874847
• Log P: 0.14921762
• 摩尔折射率: 96.6528 cm^3
• 极化性: 36.626476 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.03
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5