6-ethyl-N4,5-dimethyl-N4-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 767428
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1noc(c1)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C13H19N5O/c1-5-11-9(3)12(16-13(14)15-11)18(4)7-10-6-8(2)19-17-10/h6H,5,7H2,1-4H3,(H2,14,15,16)
• InChIKey: ZXGUFHPQGIWPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.779236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6048984
• LogD (pH = 7.4): 1.9152874
• Log P: 2.317476
• 摩尔折射率: 77.0525 cm^3
• 极化性: 27.227219 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.66
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4