N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 394775
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1CNc1cc(ncn1)C(C)C)C(C)(C)C
• Canonical SMILES: CC(c1ncnc(c1)NCc1onc(n1)C(C)(C)C)C
• InChI: InChI=1S/C14H21N5O/c1-9(2)10-6-11(17-8-16-10)15-7-12-18-13(19-20-12)14(3,4)5/h6,8-9H,7H2,1-5H3,(H,15,16,17)
• InChIKey: WFPNNHCXEMEARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-isopropylpyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.345142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1417496
• LogD (pH = 7.4): 3.5211043
• Log P: 3.5290287
• 摩尔折射率: 79.905 cm^3
• 极化性: 28.96823 Å^3
• 极化表面积: 76.73 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: 2.36
• LOG S: -3.22
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5