3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 4975
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1cn(c(=O)o1)NCc1c(cccc1)C#Cc1cc(nc(n1)N)C
• Canonical SMILES: Cc1nc(N)nc(c1)C#Cc1ccccc1CNn1ccoc1=O
• InChI: InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
• InChIKey: ZUJWSOPIDUWELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-1,3-oxazol-2-one
• 别名: 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE

登记号

• PubChem SID: 160968407; 99443795
• PubChem CID: 24832022

理论计算性质

JChem

• Acid pKa: 16.6079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.19943
• LogD (pH = 7.4): 2.215523
• Log P: 2.2157319
• 摩尔折射率: 95.1858 cm^3
• 极化性: 33.33725 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.53
• LOG S: -4.13
• 溶解度: 2.41e-02 g/l

详细说明

DrugBank - DB07324

Drug information: experimental