2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 461047
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc(nc(c1)O)C)C1CN(CC(=O)N(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCC(C1)c1cc(O)nc(n1)C)CC=C
• InChI: InChI=1S/C18H26N4O2/c1-4-8-22(9-5-2)18(24)13-21-10-6-7-15(12-21)16-11-17(23)20-14(3)19-16/h4-5,11,15H,1-2,6-10,12-13H2,3H3,(H,19,20,23)
• InChIKey: GJJFPKKRMARETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.672154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8312388
• LogD (pH = 7.4): 2.1932695
• Log P: 2.337636
• 摩尔折射率: 95.8305 cm^3
• 极化性: 36.29561 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7