5-cyclopropyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 730392
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C14H16N4O2/c1-8-5-9(2)18-11(17-8)6-15-14(19)12-13(10-3-4-10)20-7-16-12/h5,7,10H,3-4,6H2,1-2H3,(H,15,19)
• InChIKey: HLQLJCOQMYQJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.464708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5709506
• LogD (pH = 7.4): 0.57124543
• Log P: 0.5712527
• 摩尔折射率: 72.6842 cm^3
• 极化性: 27.099262 Å^3
• 极化表面积: 80.91 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: 0.22
• LOG S: -4.14
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4