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

• ChemBase编号: 462356
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: n1c(onc1C)C(Nc1nc(nc(c1)C)N)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C11H16N6O/c1-4-8(10-14-7(3)17-18-10)15-9-5-6(2)13-11(12)16-9/h5,8H,4H2,1-3H3,(H3,12,13,15,16)
• InChIKey: METYIJMBOOHHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.064072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34698075
• LogD (pH = 7.4): 0.75087494
• Log P: 1.472002
• 摩尔折射率: 70.6655 cm^3
• 极化性: 24.630312 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: 1.25
• LOG S: -1.57
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 4