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

• ChemBase编号: 789963
• 分子式: C11H14FN5S
• 平均质量: 267.3257632
• 单一同位素质量: 267.09539469
• SMILES: n1c(c(cnc1NC(c1nccs1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC(c1nccs1)C)C
• InChI: InChI=1S/C11H14FN5S/c1-7(10-13-4-5-18-10)15-11-14-6-8(12)9(16-11)17(2)3/h4-7H,1-3H3,(H,14,15,16)
• InChIKey: YURHMRNXTDTABS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.675079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9083153
• LogD (pH = 7.4): 2.0691705
• Log P: 2.0716996
• 摩尔折射率: 71.4625 cm^3
• 极化性: 25.319353 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.54
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4