N4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 458594
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(noc1CNc1nc(ncc1C)N)C(C)(C)C
• Canonical SMILES: Nc1ncc(c(n1)NCc1onc(n1)C(C)(C)C)C
• InChI: InChI=1S/C12H18N6O/c1-7-5-15-11(13)17-9(7)14-6-8-16-10(18-19-8)12(2,3)4/h5H,6H2,1-4H3,(H3,13,14,15,17)
• InChIKey: PLKREEYVOCHRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.924183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3208102
• LogD (pH = 7.4): 2.3484218
• Log P: 2.5289218
• 摩尔折射率: 75.7997 cm^3
• 极化性: 26.460203 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 1.6
• LOG S: -2.06
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 4