1-[2-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 408628
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(N(CC2(CO)CCCC2)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OCC1(CCCC1)CN(c1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H28N4O2/c1-20(12-17(13-22)7-2-3-8-17)16-18-9-6-15(19-16)21-10-4-5-14(23)11-21/h6,9,14,22-23H,2-5,7-8,10-13H2,1H3
• InChIKey: LXWSOTFRPRRHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-{2-[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.657653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9150222
• LogD (pH = 7.4): 1.9593694
• Log P: 2.0814736
• 摩尔折射率: 92.6593 cm^3
• 极化性: 34.54744 Å^3
• 极化表面积: 72.72 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: 2.42
• LOG S: -3.6
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5