2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 409824
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cnc(nc2)N)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H26FN5O2/c1-27-17-3-2-15(18(20)8-17)12-25-6-5-24(13-16(25)4-7-26)11-14-9-22-19(21)23-10-14/h2-3,8-10,16,26H,4-7,11-13H2,1H3,(H2,21,22,23)
• InChIKey: UFMYZPYIDIZUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.835598
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8903471
• LogD (pH = 7.4): 0.60853386
• Log P: 0.82724047
• 摩尔折射率: 104.0816 cm^3
• 极化性: 39.13873 Å^3
• 极化表面积: 87.74 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: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -0.27
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6