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

• ChemBase编号: 760793
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(noc1CCNc1nc(nc(c1C)C)N)C1CC1
• Canonical SMILES: Nc1nc(NCCc2onc(n2)C2CC2)c(c(n1)C)C
• InChI: InChI=1S/C13H18N6O/c1-7-8(2)16-13(14)18-11(7)15-6-5-10-17-12(19-20-10)9-3-4-9/h9H,3-6H2,1-2H3,(H3,14,15,16,18)
• InChIKey: GWSGXIXKNPKCIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.829176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07315901
• LogD (pH = 7.4): 1.2548527
• Log P: 1.8600817
• 摩尔折射率: 78.7874 cm^3
• 极化性: 27.428268 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: 1.11
• LOG S: -2.8
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5