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

• ChemBase编号: 833397
• 分子式: C13H24N6O2
• 平均质量: 296.36866
• 单一同位素质量: 296.19607404
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1CCN(C(C1)CCO)C
• InChI: InChI=1S/C13H24N6O2/c1-18-4-5-19(9-10(18)2-6-20)12-8-11(15-3-7-21)16-13(14)17-12/h8,10,20-21H,2-7,9H2,1H3,(H3,14,15,16,17)
• InChIKey: PYBBDWYZEYSBBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410915
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.9162512
• LogD (pH = 7.4): -1.2113322
• Log P: -0.74402505
• 摩尔折射率: 85.7884 cm^3
• 极化性: 30.605993 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.3
• LOG S: -0.61
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6