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

• ChemBase编号: 650729
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2nocc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1nocc1)C)C
• InChI: InChI=1S/C14H16N6O/c1-10-12(9-20(3)17-10)13-4-6-15-14(16-13)19(2)8-11-5-7-21-18-11/h4-7,9H,8H2,1-3H3
• InChIKey: BPPLGTJOEMUXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5977206
• LogD (pH = 7.4): 1.5993409
• Log P: 1.5993617
• 摩尔折射率: 90.8884 cm^3
• 极化性: 30.224844 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 0.72
• LOG S: -1.89
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4