3-[1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]adamantan-1-ol

• ChemBase编号: 835034
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(nc(nc1NC(C13CC4(CC(C3)CC(C1)C4)O)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(NC(C23CC4CC(C2)CC(C3)(C4)O)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H26N4O2/c1-10(18-5-13-4-14(6-18)8-19(24,7-13)9-18)20-16-15-17(22-11(2)21-16)25-12(3)23-15/h10,13-14,24H,4-9H2,1-3H3,(H,20,21,22)
• InChIKey: UBWORKPQVPAIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]adamantan-1-ol
• IUPAC传统名: 3-[1-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]adamantan-1-ol
• 别名: 3-{1-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}adamantan-1-ol

理论计算性质

JChem

• Acid pKa: 14.72018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2005334
• LogD (pH = 7.4): 2.2005405
• Log P: 2.2005408
• 摩尔折射率: 95.1978 cm^3
• 极化性: 36.59253 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3