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

• ChemBase编号: 507757
• 分子式: C12H16FN5S
• 平均质量: 281.3523432
• 单一同位素质量: 281.11104476
• SMILES: n1c(c(cnc1NCCc1c(ncs1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2scnc2C)ncc1F)C
• InChI: InChI=1S/C12H16FN5S/c1-8-10(19-7-16-8)4-5-14-12-15-6-9(13)11(17-12)18(2)3/h6-7H,4-5H2,1-3H3,(H,14,15,17)
• InChIKey: KXZQATAITWQFBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.167109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7866673
• LogD (pH = 7.4): 1.9790905
• Log P: 1.9822396
• 摩尔折射率: 76.8826 cm^3
• 极化性: 26.988222 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.43
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5