N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 590061
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCc1noc(c1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCc1noc(c1)C
• InChI: InChI=1S/C19H18N6O/c1-13-4-3-5-17(8-13)25-12-15(10-22-25)18-6-7-20-19(23-18)21-11-16-9-14(2)26-24-16/h3-10,12H,11H2,1-2H3,(H,20,21,23)
• InChIKey: IFJJMGGYTJFSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-amine
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.799911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2016573
• LogD (pH = 7.4): 3.2036414
• Log P: 3.203667
• 摩尔折射率: 101.7113 cm^3
• 极化性: 38.660286 Å^3
• 极化表面积: 81.66 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: 3.05
• LOG S: -4.33
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5