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

• ChemBase编号: 685977
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(cc(nc1C)C1CCN(CC(=O)N(CC=C)CC=C)CC1)O
• Canonical SMILES: C=CCN(C(=O)CN1CCC(CC1)c1cc(O)nc(n1)C)CC=C
• InChI: InChI=1S/C18H26N4O2/c1-4-8-22(9-5-2)18(24)13-21-10-6-15(7-11-21)16-12-17(23)20-14(3)19-16/h4-5,12,15H,1-2,6-11,13H2,3H3,(H,19,20,23)
• InChIKey: NOFXVERDBUJBHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29846314
• LogD (pH = 7.4): 1.8929523
• Log P: 2.1916964
• 摩尔折射率: 95.9845 cm^3
• 极化性: 36.29599 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: 2.59
• LOG S: -3.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7