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

• ChemBase编号: 487786
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nc(cc(n1)C)C)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C14H20N4O/c1-9(2)5-12-7-13(19-18-12)8-15-14-16-10(3)6-11(4)17-14/h6-7,9H,5,8H2,1-4H3,(H,15,16,17)
• InChIKey: KVRMVVCGBKCKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8858757
• LogD (pH = 7.4): 2.0342808
• Log P: 2.0365534
• 摩尔折射率: 76.3452 cm^3
• 极化性: 27.913557 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: 2.65
• LOG S: -3.36
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5