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

• ChemBase编号: 720679
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(onc1CCNc1nc(nc(c1CC)C)N)C1CC1
• Canonical SMILES: CCc1c(NCCc2noc(n2)C2CC2)nc(nc1C)N
• InChI: InChI=1S/C14H20N6O/c1-3-10-8(2)17-14(15)19-12(10)16-7-6-11-18-13(21-20-11)9-4-5-9/h9H,3-7H2,1-2H3,(H3,15,16,17,19)
• InChIKey: ZEPLPUINQJJFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.766504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50299466
• LogD (pH = 7.4): 1.7031492
• Log P: 2.280321
• 摩尔折射率: 83.3884 cm^3
• 极化性: 29.257885 Å^3
• 极化表面积: 102.75 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: 1.64
• LOG S: -3.33
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6