7-fluoro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}quinazolin-4-amine

• ChemBase编号: 769520
• 分子式: C13H13FN6S
• 平均质量: 304.3459232
• 单一同位素质量: 304.09064367
• SMILES: n1c([nH]nc1C)SCCNc1c2c(ncn1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C13H13FN6S/c1-8-18-13(20-19-8)21-5-4-15-12-10-3-2-9(14)6-11(10)16-7-17-12/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)(H,18,19,20)
• InChIKey: CYKUZBAGZNJHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine
• 别名: 7-fluoro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 8.35763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6976635
• LogD (pH = 7.4): 2.6887062
• Log P: 2.733246
• 摩尔折射率: 83.5345 cm^3
• 极化性: 30.891026 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.59
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5