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

• ChemBase编号: 453431
• 分子式: C13H13FN6
• 平均质量: 272.2809232
• 单一同位素质量: 272.11857267
• SMILES: c1(nc([nH]n1)C)C(Nc1c2c(F)cccc2ncn1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C13H13FN6/c1-7(12-18-8(2)19-20-12)17-13-11-9(14)4-3-5-10(11)15-6-16-13/h3-7H,1-2H3,(H,15,16,17)(H,18,19,20)
• InChIKey: BKIKZJJVTGYKCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2282312
• LogD (pH = 7.4): 2.2601118
• Log P: 2.2705061
• 摩尔折射率: 75.4436 cm^3
• 极化性: 27.818993 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.53
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3