2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-(cyclohexylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 602315
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(N2CC(N(CC3CCCCC3)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H31N5O/c1-14-11-17(21-18(19)20-14)23-9-8-22(16(13-23)7-10-24)12-15-5-3-2-4-6-15/h11,15-16,24H,2-10,12-13H2,1H3,(H2,19,20,21)
• InChIKey: BLTJJJLLIGPNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.888313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5237653
• LogD (pH = 7.4): 0.26772895
• Log P: 2.1244948
• 摩尔折射率: 99.3253 cm^3
• 极化性: 37.20622 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: 2.64
• LOG S: -2.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5