1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 396229
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCC(C#N)CC2)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H26N4O2/c22-11-13-1-3-25(4-2-13)19(27)17-12-23-20(24-18(17)26)21-8-14-5-15(9-21)7-16(6-14)10-21/h12-16H,1-10H2,(H,23,24,26)
• InChIKey: LFHQBYVMVGVXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]piperidine-4-carbonitrile
• 别名: 1-{[2-(1-adamantyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.866005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3914955
• LogD (pH = 7.4): 3.3913543
• Log P: 3.3914988
• 摩尔折射率: 101.6187 cm^3
• 极化性: 38.326828 Å^3
• 极化表面积: 90.11 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: 1.37
• LOG S: -3.31
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2