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

• ChemBase编号: 596541
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: N1(C(CN(Cc2cnc(nc2)N)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H23F2N5O/c19-16-2-1-13(7-17(16)20)11-25-5-4-24(12-15(25)3-6-26)10-14-8-22-18(21)23-9-14/h1-2,7-9,15,26H,3-6,10-12H2,(H2,21,22,23)
• InChIKey: LCXHSXMFNZGCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.835598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5761739
• LogD (pH = 7.4): 0.91449946
• Log P: 1.1276137
• 摩尔折射率: 97.8348 cm^3
• 极化性: 36.312828 Å^3
• 极化表面积: 78.51 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -0.92
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6