N2-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 332938
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1oc(c(c1C)CCCNc1nc(ccn1)NC)C
• Canonical SMILES: CNc1ccnc(n1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C13H19N5O/c1-9-11(10(2)19-18-9)5-4-7-15-13-16-8-6-12(14-3)17-13/h6,8H,4-5,7H2,1-3H3,(H2,14,15,16,17)
• InChIKey: CZMPYVCEHDTZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.100172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12027291
• LogD (pH = 7.4): 1.1936888
• Log P: 1.4217151
• 摩尔折射率: 78.5212 cm^3
• 极化性: 27.227564 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.79
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6