5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

• ChemBase编号: 5283
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: Fc1ccccc1CN1CCC(CC1)COc1c2c(N)nc(N)nc2ccc1
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
• InChIKey: GYKIQIOWVKCVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• IUPAC传统名: 5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• 别名: 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

登记号

• PubChem SID: 99444113; 160968712
• PubChem CID: 23729147

理论计算性质

JChem

• Acid pKa: 16.544292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0440291
• LogD (pH = 7.4): 1.9648968
• Log P: 3.2373648
• 摩尔折射率: 110.0221 cm^3
• 极化性: 41.92298 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.89
• 溶解度: 4.88e-02 g/l

详细说明

DrugBank - DB07642

Drug information: experimental