1-[4-methyl-2-({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 751285
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(cc(o1)CNc1nc(c(cn1)C(=O)C)C)C(C)C
• Canonical SMILES: CC(c1noc(c1)CNc1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C14H18N4O2/c1-8(2)13-5-11(20-18-13)6-15-14-16-7-12(10(4)19)9(3)17-14/h5,7-8H,6H2,1-4H3,(H,15,16,17)
• InChIKey: CWJWWLBBZNTNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-(2-{[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(3-isopropylisoxazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.338111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2724385
• LogD (pH = 7.4): 1.2742062
• Log P: 1.2742292
• 摩尔折射率: 77.5814 cm^3
• 极化性: 28.075777 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5