N6-cyclopropyl-N4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase编号: 682461
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1cc(NC2CC2)nc(n1)N)C
• InChI: InChI=1S/C13H19N7O/c1-3-11-18-19-12(21-11)7-20(2)10-6-9(15-8-4-5-8)16-13(14)17-10/h6,8H,3-5,7H2,1-2H3,(H3,14,15,16,17)
• InChIKey: OKKGWNZPPKJTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N~4~-methylpyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.044302
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.61253726
• LogD (pH = 7.4): 0.6080696
• Log P: 0.73757696
• 摩尔折射率: 83.7621 cm^3
• 极化性: 28.805878 Å^3
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.84
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 6