2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 490843
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(CC(=O)N2CC(CO)(CCC2)CCC)c(nc(nc1C)N)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H28N4O2/c1-4-6-17(11-22)7-5-8-21(10-17)15(23)9-14-12(2)19-16(18)20-13(14)3/h22H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: OIZGOCVRTFITNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
• 别名: {1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.065069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47104216
• LogD (pH = 7.4): 0.6395519
• Log P: 0.64219964
• 摩尔折射率: 91.4633 cm^3
• 极化性: 34.571854 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5