2-({6-[2-(aminomethyl)-4-fluorophenyl]quinazolin-4-yl}amino)ethan-1-ol

• ChemBase编号: 484904
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c12cc(c3c(cc(cc3)F)CN)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1ccc(cc1CN)F
• InChI: InChI=1S/C17H17FN4O/c18-13-2-3-14(12(7-13)9-19)11-1-4-16-15(8-11)17(20-5-6-23)22-10-21-16/h1-4,7-8,10,23H,5-6,9,19H2,(H,20,21,22)
• InChIKey: YSBWRYHHUZADEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(aminomethyl)-4-fluorophenyl]quinazolin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(aminomethyl)-4-fluorophenyl]quinazolin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(aminomethyl)-4-fluorophenyl]quinazolin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3420883
• LogD (pH = 7.4): -0.31963733
• Log P: 1.7178919
• 摩尔折射率: 89.4261 cm^3
• 极化性: 35.45667 Å^3
• 极化表面积: 84.06 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: 3
• Log P: 1.55
• LOG S: -1.79
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5