5-fluoro-N4,N4-dimethyl-N2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 569865
• 分子式: C15H15FN6O
• 平均质量: 314.3176032
• 单一同位素质量: 314.12913735
• SMILES: n1c(c(cnc1NCc1oc(nn1)c1ccccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2nnc(o2)c2ccccc2)ncc1F)C
• InChI: InChI=1S/C15H15FN6O/c1-22(2)13-11(16)8-17-15(19-13)18-9-12-20-21-14(23-12)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18,19)
• InChIKey: GUXUYJOGJWWDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.511122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6826118
• LogD (pH = 7.4): 1.8477397
• Log P: 1.8503525
• 摩尔折射率: 97.7874 cm^3
• 极化性: 31.033848 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 1.18
• LOG S: -2.27
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5