2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 696725
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(CC(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H27FN4O/c1-14-19(15(2)25-21(23)24-14)12-20(27)26-11-3-4-17(13-26)6-5-16-7-9-18(22)10-8-16/h7-10,17H,3-6,11-13H2,1-2H3,(H2,23,24,25)
• InChIKey: KHMKJWTWBCVWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 5-(2-{3-[2-(4-fluorophenyl)ethyl]-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): 2.6503186
• LogD (pH = 7.4): 2.818828
• Log P: 2.821476
• 摩尔折射率: 105.6019 cm^3
• 极化性: 39.436825 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.84
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5