N-{2-[2-(adamantan-1-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 723000
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C23CC4CC(C2)CC(C3)C4)[nH]c(=O)cc(n1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1nc([nH]c(=O)c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25N3O2/c1-11(22)19-3-2-15-7-16(23)21-17(20-15)18-8-12-4-13(9-18)6-14(5-12)10-18/h7,12-14H,2-6,8-10H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: JIGLVGUNKQAUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(adamantan-1-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-(adamantan-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl}acetamide
• 别名: N-{2-[2-(1-adamantyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.192354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0210198
• LogD (pH = 7.4): 1.0149736
• Log P: 1.0211253
• 摩尔折射率: 88.4238 cm^3
• 极化性: 33.879974 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.21
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4