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

• ChemBase编号: 712281
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(CN(Cc2cnc(nc2)N)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H29N5O2/c1-2-27-19-5-3-16(4-6-19)14-25-9-8-24(15-18(25)7-10-26)13-17-11-22-20(21)23-12-17/h3-6,11-12,18,26H,2,7-10,13-15H2,1H3,(H2,21,22,23)
• InChIKey: UCQRUJGFJGJXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(4-ethoxybenzyl)-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): -1.2581959
• LogD (pH = 7.4): 0.47796434
• Log P: 1.0413464
• 摩尔折射率: 108.6138 cm^3
• 极化性: 41.301308 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -0.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6