2,5,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 842871
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(nc(nc(c1C)C)C)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C15H22N4O/c1-9(2)6-14-7-13(19-20-14)8-16-15-10(3)11(4)17-12(5)18-15/h7,9H,6,8H2,1-5H3,(H,16,17,18)
• InChIKey: UUCIVCLCARDGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8239357
• LogD (pH = 7.4): 3.0579422
• Log P: 3.1643078
• 摩尔折射率: 81.8424 cm^3
• 极化性: 29.675661 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.58
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5