2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 580458
• 分子式: C20H27FN6O
• 平均质量: 386.4663832
• 单一同位素质量: 386.22303773
• SMILES: n1c(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)cc(nc1N)NC1CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C20H27FN6O/c21-15-3-1-14(2-4-15)12-26-8-9-27(13-17(26)7-10-28)19-11-18(23-16-5-6-16)24-20(22)25-19/h1-4,11,16-17,28H,5-10,12-13H2,(H3,22,23,24,25)
• InChIKey: LWKAWUVEPPAZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[2-amino-6-(cyclopropylamino)-4-pyrimidinyl]-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.890382
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.5045512
• LogD (pH = 7.4): 1.9984498
• Log P: 2.2788165
• 摩尔折射率: 111.5363 cm^3
• 极化性: 40.32386 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 2.99
• LOG S: -3.56
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7