N4-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 832434
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(nc(cc1NCCCc1c(onc1C)C)C)N
• Canonical SMILES: Cc1cc(NCCCc2c(C)noc2C)nc(n1)N
• InChI: InChI=1S/C13H19N5O/c1-8-7-12(17-13(14)16-8)15-6-4-5-11-9(2)18-19-10(11)3/h7H,4-6H2,1-3H3,(H3,14,15,16,17)
• InChIKey: WCGVTYACEDSZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.049088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6121561
• LogD (pH = 7.4): 0.45207667
• Log P: 1.2513813
• 摩尔折射率: 77.6193 cm^3
• 极化性: 27.15224 Å^3
• 极化表面积: 89.86 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.52
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 5