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

• ChemBase编号: 763602
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(CC(=O)N2CC(COc3ccc(F)cc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25FN4O2/c1-13-18(14(2)24-20(22)23-13)10-19(26)25-9-3-4-15(11-25)12-27-17-7-5-16(21)6-8-17/h5-8,15H,3-4,9-12H2,1-2H3,(H2,22,23,24)
• InChIKey: OWRSDEFVUSAHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethanone
• 别名: 5-(2-{3-[(4-fluorophenoxy)methyl]-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): 1.566407
• LogD (pH = 7.4): 1.7349166
• Log P: 1.7375643
• 摩尔折射率: 102.3947 cm^3
• 极化性: 38.376015 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5