N4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-N6-(propan-2-yl)pyrimidine-4,6-diamine

• ChemBase编号: 398456
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(nnc(o1)C)C(Nc1ncnc(c1)NC(C)C)C
• Canonical SMILES: CC(Nc1ncnc(c1)NC(c1nnc(o1)C)C)C
• InChI: InChI=1S/C12H18N6O/c1-7(2)15-10-5-11(14-6-13-10)16-8(3)12-18-17-9(4)19-12/h5-8H,1-4H3,(H2,13,14,15,16)
• InChIKey: RHIKKGGBJIDBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-N6-(propan-2-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-isopropyl-N6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]pyrimidine-4,6-diamine
• 别名: N-isopropyl-N'-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 15.893814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0231442
• LogD (pH = 7.4): 0.25844494
• Log P: 0.42849803
• 摩尔折射率: 76.7041 cm^3
• 极化性: 26.530201 Å^3
• 极化表面积: 88.76 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: 0.48
• LOG S: -1.52
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5