2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 558019
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H29N5O2/c1-15-9-16(3-4-19(15)27-2)13-25-7-6-24(14-18(25)5-8-26)12-17-10-22-20(21)23-11-17/h3-4,9-11,18,26H,5-8,12-14H2,1-2H3,(H2,21,22,23)
• InChIKey: PEWICXNEKMCYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(4-methoxy-3-methylbenzyl)-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): -1.1816607
• LogD (pH = 7.4): 0.57023096
• Log P: 1.1979599
• 摩尔折射率: 108.9064 cm^3
• 极化性: 41.225212 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: 1.73
• LOG S: -0.77
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6