4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 698324
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: n1c(N2CC(=O)N(Cc3ccc(F)cc3)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN6O/c19-13-3-1-12(2-4-13)10-25-8-7-24(11-17(25)26)16-9-15(21-14-5-6-14)22-18(20)23-16/h1-4,9,14H,5-8,10-11H2,(H3,20,21,22,23)
• InChIKey: JICGPOSTVMPGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(4-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.020641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6357447
• LogD (pH = 7.4): 1.831628
• Log P: 1.94894
• 摩尔折射率: 100.3895 cm^3
• 极化性: 35.737103 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.65
• LOG S: -4.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5