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

• ChemBase编号: 593142
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: c1(ncnn1C)C(Nc1c2c(F)cccc2ncn1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1ncnc2c1c(F)ccc2)C
• InChI: InChI=1S/C16H19FN6/c1-10(2)7-13(16-20-9-21-23(16)3)22-15-14-11(17)5-4-6-12(14)18-8-19-15/h4-6,8-10,13H,7H2,1-3H3,(H,18,19,22)
• InChIKey: LDGAFHOHBVVPJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9548118
• LogD (pH = 7.4): 2.9962983
• Log P: 2.9968545
• 摩尔折射率: 99.7088 cm^3
• 极化性: 33.329254 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.45
• LOG S: -4.03
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5