2-(adamantan-1-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 344477
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C12(CC(=O)NCc3cc(ncn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H23N3O2/c21-15-4-14(19-10-20-15)9-18-16(22)8-17-5-11-1-12(6-17)3-13(2-11)7-17/h4,10-13H,1-3,5-9H2,(H,18,22)(H,19,20,21)
• InChIKey: KUERTTVXGLHHBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9024689
• LogD (pH = 7.4): 1.9024485
• Log P: 1.902471
• 摩尔折射率: 82.7055 cm^3
• 极化性: 32.117226 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.44
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4