(4-{[(3,4-difluorophenyl)methyl]amino}quinazolin-2-yl)methanol

• ChemBase编号: 763076
• 分子式: C16H13F2N3O
• 平均质量: 301.2907264
• 单一同位素质量: 301.10266849
• SMILES: c1(nc(nc2c1cccc2)CO)NCc1cc(c(cc1)F)F
• Canonical SMILES: OCc1nc(NCc2ccc(c(c2)F)F)c2c(n1)cccc2
• InChI: InChI=1S/C16H13F2N3O/c17-12-6-5-10(7-13(12)18)8-19-16-11-3-1-2-4-14(11)20-15(9-22)21-16/h1-7,22H,8-9H2,(H,19,20,21)
• InChIKey: WBURYBWHTLCHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(3,4-difluorophenyl)methyl]amino}quinazolin-2-yl)methanol
• IUPAC传统名: (4-{[(3,4-difluorophenyl)methyl]amino}quinazolin-2-yl)methanol
• 别名: {4-[(3,4-difluorobenzyl)amino]quinazolin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.567632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3066819
• LogD (pH = 7.4): 3.3425496
• Log P: 3.3430269
• 摩尔折射率: 80.6798 cm^3
• 极化性: 30.395523 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.66
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4