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

• ChemBase编号: 500832
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCNCC2)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCNCC1
• InChI: InChI=1S/C19H26N4O2/c24-16-15(17(25)23-3-1-20-2-4-23)11-21-18(22-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14,20H,1-10H2,(H,21,22,24)
• InChIKey: PMQYZYZFIVTPIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.87374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48472974
• LogD (pH = 7.4): 2.207909
• Log P: 2.7686324
• 摩尔折射率: 95.0129 cm^3
• 极化性: 36.317535 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2