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

• ChemBase编号: 330936
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H16N6O/c1-13-9-15(23-25-13)11-20-18-19-8-7-17(22-18)14-10-21-24(12-14)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,19,20,22)
• InChIKey: LSMMHIMKCAQDEB-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-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

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): 2.6882358
• LogD (pH = 7.4): 2.69022
• Log P: 2.6902456
• 摩尔折射率: 96.6701 cm^3
• 极化性: 36.894985 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: 2.55
• LOG S: -3.8
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5