2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 545917
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(nc(ccn1)NCC)N1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nccc(n1)NCC
• InChI: InChI=1S/C19H26FN5O/c1-2-21-18-7-9-22-19(23-18)25-11-10-24(16(14-25)8-12-26)13-15-5-3-4-6-17(15)20/h3-7,9,16,26H,2,8,10-14H2,1H3,(H,21,22,23)
• InChIKey: SBIOJNHDWWMAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[4-(ethylamino)-2-pyrimidinyl]-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55080575
• LogD (pH = 7.4): 2.2693267
• Log P: 2.4045284
• 摩尔折射率: 104.0598 cm^3
• 极化性: 38.06137 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.75
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7