1-(2-amino-5-ethylpyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 351019
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(N2CCC(CC2)(O)CO)c(cnc1N)CC
• Canonical SMILES: OCC1(O)CCN(CC1)c1nc(N)ncc1CC
• InChI: InChI=1S/C12H20N4O2/c1-2-9-7-14-11(13)15-10(9)16-5-3-12(18,8-17)4-6-16/h7,17-18H,2-6,8H2,1H3,(H2,13,14,15)
• InChIKey: JNZDFCOUKNWFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806484
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.108438
• LogD (pH = 7.4): -0.041609738
• Log P: 0.11181326
• 摩尔折射率: 71.6592 cm^3
• 极化性: 26.017134 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -1.31
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3