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

• ChemBase编号: 579038
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(N2CC(N(CC2)CC(C)C)CCO)cc(nc1N)NC1CC1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C17H30N6O/c1-12(2)10-22-6-7-23(11-14(22)5-8-24)16-9-15(19-13-3-4-13)20-17(18)21-16/h9,12-14,24H,3-8,10-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: HABQOMHCHBXUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-isobutylpiperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.890398
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.016137
• LogD (pH = 7.4): 0.5439407
• Log P: 1.6559447
• 摩尔折射率: 100.4515 cm^3
• 极化性: 36.583916 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: 2.06
• LOG S: -2.39
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7