2-(adamantan-1-yl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase编号: 489307
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCOCC2)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c23-16-15(17(24)22-1-3-25-4-2-22)11-20-18(21-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,1-10H2,(H,20,21,23)
• InChIKey: UIIAYWLSESWLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-(morpholin-4-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.862253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0566516
• LogD (pH = 7.4): 3.0565093
• Log P: 3.056655
• 摩尔折射率: 93.332 cm^3
• 极化性: 35.506416 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.56
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2