N2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 747444
• 分子式: C14H19FN6O
• 平均质量: 306.3386632
• 单一同位素质量: 306.16043748
• SMILES: n1c(onc1CNc1nc(c(cn1)F)N(C)C)C1CCCC1
• Canonical SMILES: CN(c1nc(NCc2noc(n2)C2CCCC2)ncc1F)C
• InChI: InChI=1S/C14H19FN6O/c1-21(2)12-10(15)7-16-14(19-12)17-8-11-18-13(22-20-11)9-5-3-4-6-9/h7,9H,3-6,8H2,1-2H3,(H,16,17,19)
• InChIKey: CXFPOFFWFRHNES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.65031
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7715588
• LogD (pH = 7.4): 2.9367104
• Log P: 2.9393327
• 摩尔折射率: 83.6019 cm^3
• 极化性: 29.23413 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: 1.88
• LOG S: -3.37
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5