2-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl](methyl)amino}ethan-1-ol

• ChemBase编号: 502846
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nc(cc1N(CCO)C)CC)N1CCCCC1
• Canonical SMILES: OCCN(c1cc(CC)nc(n1)N1CCCCC1)C
• InChI: InChI=1S/C14H24N4O/c1-3-12-11-13(17(2)9-10-19)16-14(15-12)18-7-5-4-6-8-18/h11,19H,3-10H2,1-2H3
• InChIKey: VDRHQZXJBOXXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl](methyl)amino}ethanol
• 别名: 2-[(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86508983
• LogD (pH = 7.4): 2.189843
• Log P: 2.531237
• 摩尔折射率: 79.4917 cm^3
• 极化性: 29.043037 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.67
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5