5,6-dimethyl-N4-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 705472
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(nc(nc(c1C)C)N)NC(c1oc(nn1)C(C)C)C
• Canonical SMILES: Nc1nc(NC(c2nnc(o2)C(C)C)C)c(c(n1)C)C
• InChI: InChI=1S/C13H20N6O/c1-6(2)11-18-19-12(20-11)9(5)15-10-7(3)8(4)16-13(14)17-10/h6,9H,1-5H3,(H3,14,15,16,17)
• InChIKey: PEMQJSAVIODPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.622808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46158943
• LogD (pH = 7.4): 0.78395057
• Log P: 1.3260531
• 摩尔折射率: 80.5099 cm^3
• 极化性: 28.216413 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 2.06
• LOG S: -1.92
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 4