N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 521174
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C15H24N4O3/c1-2-19-7-4-11(5-8-19)9-13(20)16-6-3-12-17-14(21)10-15(22)18-12/h10-11H,2-9H2,1H3,(H,16,20)(H2,17,18,21,22)
• InChIKey: ZGVDQJWPDVJVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(4,6-dihydroxy-2-pyrimidinyl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -1.76
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: -1.17

JChem

• 摩尔折射率: 84.4884 cm^3
• 极化性: 32.051086 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.984611
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9143112
• LogD (pH = 7.4): -0.27472162
• Log P: 1.3726836