2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 788155
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(CC(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(nc(nc1C)N)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25FN4O/c1-13-18(14(2)24-20(22)23-13)12-19(26)25-9-7-16(8-10-25)11-15-3-5-17(21)6-4-15/h3-6,16H,7-12H2,1-2H3,(H2,22,23,24)
• InChIKey: BXQJQJKFQPDFHK-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-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanone
• 别名: 5-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1277962
• LogD (pH = 7.4): 2.2963057
• Log P: 2.2989535
• 摩尔折射率: 101.0779 cm^3
• 极化性: 37.59937 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4