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

• ChemBase编号: 610971
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(onc1C1CC1)C(Nc1nc(nc(c1CC)C)N)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C14H20N6O/c1-4-10-7(2)17-14(15)19-12(10)16-8(3)13-18-11(20-21-13)9-5-6-9/h8-9H,4-6H2,1-3H3,(H3,15,16,17,19)
• InChIKey: KIIGWTBATPPFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.507835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8616119
• LogD (pH = 7.4): 2.0998266
• Log P: 2.6140363
• 摩尔折射率: 83.1829 cm^3
• 极化性: 29.33166 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: 1.69
• LOG S: -3.01
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5