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

• ChemBase编号: 452710
• 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)C(C)C)O
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)20-6-4-13(5-7-20)8-15(21)17-10-14-9-16(22)19-12(3)18-14/h9,11,13H,4-8,10H2,1-3H3,(H,17,21)(H,18,19,22)
• InChIKey: DASURFPLCXYCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.98395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9776824
• LogD (pH = 7.4): -0.4789429
• Log P: 1.4462011
• 摩尔折射率: 86.5049 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.26
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5