5-fluoro-N4,N4-dimethyl-N2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 539116
• 分子式: C11H15FN6S2
• 平均质量: 314.4054032
• 单一同位素质量: 314.07836473
• SMILES: n1c(c(cnc1NCCSc1sc(nn1)C)F)N(C)C
• Canonical SMILES: Cc1nnc(s1)SCCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H15FN6S2/c1-7-16-17-11(20-7)19-5-4-13-10-14-6-8(12)9(15-10)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
• InChIKey: KKOKXGXFHKPDTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6066109
• LogD (pH = 7.4): 1.7960182
• Log P: 1.7991164
• 摩尔折射率: 84.1169 cm^3
• 极化性: 29.341736 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.17
• LOG S: -2.57
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6