N,N,4-trimethyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 392874
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(c2c(nc(nc2)N(C)C)C)onc1C(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C12H17N5O/c1-7(2)10-15-11(18-16-10)9-6-13-12(17(4)5)14-8(9)3/h6-7H,1-5H3
• InChIKey: YWFHSAYUKNDGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5982358
• LogD (pH = 7.4): 2.599162
• Log P: 2.599174
• 摩尔折射率: 81.2319 cm^3
• 极化性: 25.977211 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3