4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 3939
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: C1CNCCC1n1cnc(c2ccc(cc2)F)c1c1ccnc(n1)N
• Canonical SMILES: Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
• InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[5-(4-fluorophenyl)-3-(piperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
• 别名: SB220025

登记号

• PubChem SID: 160967374; 46506944
• PubChem CID: 5164

理论计算性质

JChem

• Acid pKa: 16.378748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5171407
• LogD (pH = 7.4): -0.83588886
• Log P: 1.7774142
• 摩尔折射率: 94.9989 cm^3
• 极化性: 37.97174 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.89
• LOG S: -3.34
• 溶解度: 1.54e-01 g/l

详细说明

DrugBank - DB04338

Drug information: experimental