4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 362252
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nocc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1nocc1)C
• InChI: InChI=1S/C13H14N6O/c1-9-11(8-19(2)17-9)12-3-5-14-13(16-12)15-7-10-4-6-20-18-10/h3-6,8H,7H2,1-2H3,(H,14,15,16)
• InChIKey: RVRSZHLWLDLGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(isoxazol-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.79712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96189225
• LogD (pH = 7.4): 0.96406794
• Log P: 0.96409595
• 摩尔折射率: 86.6536 cm^3
• 极化性: 28.386581 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.75
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4