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

• ChemBase编号: 682914
• 分子式: C11H16FN7S
• 平均质量: 297.3550432
• 单一同位素质量: 297.11719277
• SMILES: n1c(c(cnc1NCCSc1n(cnn1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCSc2nncn2C)ncc1F)C
• InChI: InChI=1S/C11H16FN7S/c1-18(2)9-8(12)6-14-10(16-9)13-4-5-20-11-17-15-7-19(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,16)
• InChIKey: ZUHPIUIGXYXYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.920945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85312307
• LogD (pH = 7.4): 1.0426601
• Log P: 1.0457599
• 摩尔折射率: 82.4127 cm^3
• 极化性: 28.32117 Å^3
• 极化表面积: 71.76 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: 1.2
• LOG S: -2.56
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6