1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]azetidin-3-ol

• ChemBase编号: 566743
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(nc(N2CC(C2)O)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: OC1CN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C14H15N3O2/c1-9-6-13(17-7-10(18)8-17)16-14(15-9)11-4-2-3-5-12(11)19/h2-6,10,18-19H,7-8H2,1H3
• InChIKey: WBGGRCPKXBKYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]azetidin-3-ol
• IUPAC传统名: 1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]azetidin-3-ol
• 别名: 1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3438106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.055813
• LogD (pH = 7.4): 1.9791697
• Log P: 2.1978858
• 摩尔折射率: 83.4414 cm^3
• 极化性: 27.733803 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -0.4
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2