N4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 610027
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1c(onc1CN(c1nc(ncc1C)N)C)C1CC1
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1noc(n1)C1CC1)C)C
• InChI: InChI=1S/C12H16N6O/c1-7-5-14-12(13)16-10(7)18(2)6-9-15-11(19-17-9)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H2,13,14,16)
• InChIKey: DIAURLAFJFCHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.618532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93688685
• LogD (pH = 7.4): 1.9603815
• Log P: 2.1143649
• 摩尔折射率: 73.7313 cm^3
• 极化性: 25.74732 Å^3
• 极化表面积: 93.96 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: 0.38
• LOG S: -2.03
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4