2-(adamantan-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 854904
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(cc(nc1C)CCNC(=O)CC12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H27N3O2/c1-12-21-16(7-17(23)22-12)2-3-20-18(24)11-19-8-13-4-14(9-19)6-15(5-13)10-19/h7,13-15H,2-6,8-11H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: FSUVWWORRNJTDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7725263
• LogD (pH = 7.4): 2.772529
• Log P: 2.7725396
• 摩尔折射率: 92.0293 cm^3
• 极化性: 35.71929 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5