2-({6-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 515687
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2cc(ncn2)NCCO)CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1ncnc(c1)NCCO
• InChI: InChI=1S/C18H31N5O2/c24-10-6-16-13-22(8-9-23(16)15-4-2-1-3-5-15)18-12-17(19-7-11-25)20-14-21-18/h12,14-16,24-25H,1-11,13H2,(H,19,20,21)
• InChIKey: NRRYIRYEVVMXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-(1-cyclohexyl-4-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.420949
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.715271
• LogD (pH = 7.4): -0.17181388
• Log P: 1.2053854
• 摩尔折射率: 102.1562 cm^3
• 极化性: 37.910114 Å^3
• 极化表面积: 84.75 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: 5
• 质子供体: 3
• Log P: 2.25
• LOG S: -2.66
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7