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

• ChemBase编号: 434530
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C18H25N3O3/c22-15-6-16(23)21-14(20-15)1-2-19-17(24)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h6,11-13H,1-5,7-10H2,(H,19,24)(H2,20,21,22,23)
• InChIKey: YVAASFNGUDGWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.491212
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9187355
• LogD (pH = 7.4): 2.918702
• Log P: 2.9187362
• 摩尔折射率: 89.7322 cm^3
• 极化性: 34.587303 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 3.08
• LOG S: -4.25
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5