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

• ChemBase编号: 690855
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c1(N2CCC(CC2)(O)CO)ncc(cn1)CC
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncc(cn1)CC
• InChI: InChI=1S/C12H19N3O2/c1-2-10-7-13-11(14-8-10)15-5-3-12(17,9-16)4-6-15/h7-8,16-17H,2-6,9H2,1H3
• InChIKey: XAESAIOFHPGLAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.344951
• LogD (pH = 7.4): 0.34626475
• Log P: 0.34628168
• 摩尔折射率: 66.6453 cm^3
• 极化性: 24.865576 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.01
• LOG S: -1.79
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3