2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 452538
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: n1c(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H23F2N5O/c1-12-8-17(23-18(21)22-12)25-6-5-24(14(11-25)4-7-26)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,26H,4-7,10-11H2,1H3,(H2,21,22,23)
• InChIKey: WJBZIZZRHGNUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2-amino-6-methyl-4-pyrimidinyl)-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.888297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8148915
• LogD (pH = 7.4): 1.2844455
• Log P: 2.0200884
• 摩尔折射率: 98.6257 cm^3
• 极化性: 35.868 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.56
• LOG S: -2.17
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5