2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 333806
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(CC(=O)N2CCC(CC2)Oc2ccc(F)cc2)c(nc(nc1C)N)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23FN4O2/c1-12-17(13(2)23-19(21)22-12)11-18(25)24-9-7-16(8-10-24)26-15-5-3-14(20)4-6-15/h3-6,16H,7-11H2,1-2H3,(H2,21,22,23)
• InChIKey: MNGLKFYIKQKFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethanone
• 别名: 5-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0642496
• LogD (pH = 7.4): 1.232759
• Log P: 1.2354069
• 摩尔折射率: 97.6755 cm^3
• 极化性: 36.54232 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4