N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 668382
• 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)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1nc(O)cc(n1)O)CCCN1CCCCC1
• InChI: InChI=1S/C15H24N4O3/c20-13(5-4-10-19-8-2-1-3-9-19)16-7-6-12-17-14(21)11-15(22)18-12/h11H,1-10H2,(H,16,20)(H2,17,18,21,22)
• InChIKey: XXQSWHMHWMKAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.722472
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9215539
• LogD (pH = 7.4): -0.5215446
• Log P: 1.5579618
• 摩尔折射率: 84.4638 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.96
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7