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

• ChemBase编号: 396377
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(c(c(nc1N)CC)C)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C12H18N6O/c1-4-8-7(3)11(16-12(13)15-8)14-6-10-18-17-9(5-2)19-10/h4-6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: ZHKQPGDJASRMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.09546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8247766
• LogD (pH = 7.4): 0.46964857
• Log P: 0.91483843
• 摩尔折射率: 76.0684 cm^3
• 极化性: 26.385773 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 1.89
• LOG S: -1.52
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5