2-(adamantan-1-yl)-5-(3-hydroxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 642000
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(O)CCC2)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: OC1CCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3/c24-15-2-1-3-23(11-15)18(26)16-10-21-19(22-17(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15,24H,1-9,11H2,(H,21,22,25)
• InChIKey: SUWRQOYTGCDMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-(3-hydroxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-(3-hydroxypiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-[(3-hydroxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.863889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.093082
• LogD (pH = 7.4): 3.09294
• Log P: 3.0930853
• 摩尔折射率: 97.761 cm^3
• 极化性: 37.26992 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2