3-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 690131
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(NC2C(=O)NCC2)cc(n1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)NC1CCNC1=O
• InChI: InChI=1S/C15H23N5O/c1-2-11-10-13(18-12-6-7-16-14(12)21)19-15(17-11)20-8-4-3-5-9-20/h10,12H,2-9H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: SITFRTGUZYWUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 3-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 3-[(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.884963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0877414
• LogD (pH = 7.4): 1.2365562
• Log P: 1.5811809
• 摩尔折射率: 84.4098 cm^3
• 极化性: 30.758665 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.43
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4