6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

• ChemBase编号: 6142
• 分子式: C18H14FN5
• 平均质量: 319.3356632
• 单一同位素质量: 319.12332369
• SMILES: c1n2c(nc1)c(nc(c2)c1c(cccc1)F)NCc1cccnc1
• Canonical SMILES: Fc1ccccc1c1nc(NCc2cccnc2)c2n(c1)ccn2
• InChI: InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)
• InChIKey: WCNPGRRMPFCHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
• IUPAC传统名: 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
• 别名: 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

登记号

• PubChem SID: 160969567; 99445003
• PubChem CID: 46937158

理论计算性质

JChem

• Acid pKa: 15.738685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6569932
• LogD (pH = 7.4): 2.2720108
• Log P: 2.291691
• 摩尔折射率: 91.7231 cm^3
• 极化性: 34.671967 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.18
• LOG S: -4.25
• 溶解度: 1.78e-02 g/l

详细说明

DrugBank - DB08532

Drug information: experimental