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

• ChemBase编号: 626720
• 分子式: C15H11FN8
• 平均质量: 322.2998432
• 单一同位素质量: 322.10907061
• SMILES: c1(nc([nH]n1)CNc1c2c(ncn1)cc(cc2)F)c1nccnc1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H11FN8/c16-9-1-2-10-11(5-9)20-8-21-14(10)19-7-13-22-15(24-23-13)12-6-17-3-4-18-12/h1-6,8H,7H2,(H,19,20,21)(H,22,23,24)
• InChIKey: XVBKQQARNGGPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.247864
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4775109
• LogD (pH = 7.4): 1.4526045
• Log P: 1.5089288
• 摩尔折射率: 97.0506 cm^3
• 极化性: 32.711884 Å^3
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -3.13
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 4