N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 634752
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(cc(nc1C)CNC(=O)CC1CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-6-20-7-4-13(5-8-20)9-15(21)17-11-14-10-16(22)19-12(2)18-14/h10,13H,3-9,11H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: UJDRCKHDCANZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.985007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9021399
• LogD (pH = 7.4): -0.41409865
• Log P: 1.5289156
• 摩尔折射率: 86.6101 cm^3
• 极化性: 33.178696 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.41
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6