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

• ChemBase编号: 344940
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: N1(c2cc(ncn2)NC(C)C)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)24-19-11-20(23-14-22-19)26-9-8-25(18(13-26)7-10-27)12-16-3-5-17(21)6-4-16/h3-6,11,14-15,18,27H,7-10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: FEWFDXRQWBLRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20142725
• LogD (pH = 7.4): 2.4750965
• Log P: 2.736775
• 摩尔折射率: 108.8461 cm^3
• 极化性: 39.894733 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 3.39
• LOG S: -3.81
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7