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

• ChemBase编号: 828503
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(nc(cc(n1)CC)NCC(=O)N)N1CCCCC1
• Canonical SMILES: CCc1cc(NCC(=O)N)nc(n1)N1CCCCC1
• InChI: InChI=1S/C13H21N5O/c1-2-10-8-12(15-9-11(14)19)17-13(16-10)18-6-4-3-5-7-18/h8H,2-7,9H2,1H3,(H2,14,19)(H,15,16,17)
• InChIKey: IVSWTPAWKOSECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4233007
• LogD (pH = 7.4): 0.89855295
• Log P: 1.2571138
• 摩尔折射率: 76.8714 cm^3
• 极化性: 27.807337 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.05
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5