2-(adamantan-1-yl)-N-[(2-aminopyrimidin-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 466704
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(CC(=O)N(Cc3cnc(nc3)N)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H26N4O/c1-22(11-15-9-20-17(19)21-10-15)16(23)8-18-5-12-2-13(6-18)4-14(3-12)7-18/h9-10,12-14H,2-8,11H2,1H3,(H2,19,20,21)
• InChIKey: ORYWMEWLCRJKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(2-aminopyrimidin-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(2-aminopyrimidin-5-yl)methyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[(2-amino-5-pyrimidinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6012529
• LogD (pH = 7.4): 1.6036128
• Log P: 1.603643
• 摩尔折射率: 90.4764 cm^3
• 极化性: 34.481056 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.21
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4