2-[(6-{4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 423095
• 分子式: C18H23ClFN5O
• 平均质量: 379.8595232
• 单一同位素质量: 379.15751628
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C18H23ClFN5O/c1-13-2-3-15(19)14(18(13)20)11-24-5-7-25(8-6-24)17-10-16(21-4-9-26)22-12-23-17/h2-3,10,12,26H,4-9,11H2,1H3,(H,21,22,23)
• InChIKey: DRIZQSFTOYJPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[4-(6-chloro-2-fluoro-3-methylbenzyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0577247
• LogD (pH = 7.4): 2.8400557
• Log P: 2.961131
• 摩尔折射率: 104.9891 cm^3
• 极化性: 38.05716 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.53
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6