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

• ChemBase编号: 594636
• 分子式: C10H13FN6O
• 平均质量: 252.2482232
• 单一同位素质量: 252.11348729
• SMILES: n1c(c(cnc1NCc1nnc(o1)C)F)N(C)C
• Canonical SMILES: Cc1nnc(o1)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C10H13FN6O/c1-6-15-16-8(18-6)5-13-10-12-4-7(11)9(14-10)17(2)3/h4H,5H2,1-3H3,(H,12,13,14)
• InChIKey: UDVAOEYDSXPIHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.511508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21909434
• LogD (pH = 7.4): -0.053965867
• Log P: -0.051353045
• 摩尔折射率: 67.1265 cm^3
• 极化性: 22.666306 Å^3
• 极化表面积: 79.97 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.09
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4