2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 406535
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1c(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)cc(nc1N)N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H23FN6O/c18-13-3-1-12(2-4-13)10-23-6-7-24(11-14(23)5-8-25)16-9-15(19)21-17(20)22-16/h1-4,9,14,25H,5-8,10-11H2,(H4,19,20,21,22)
• InChIKey: TXYIFEIDEKYNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,6-diamino-4-pyrimidinyl)-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.892453
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4223026
• LogD (pH = 7.4): 1.1981502
• Log P: 1.5115479
• 摩尔折射率: 98.8317 cm^3
• 极化性: 35.539593 Å^3
• 极化表面积: 104.53 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: 0.72
• LOG S: -1.33
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5