2-(adamantan-1-yl)-5-[4-(methylamino)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 531273
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CCC(CC2)NC)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: CNC1CCN(CC1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-22-16-2-4-25(5-3-16)19(27)17-12-23-20(24-18(17)26)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16,22H,2-11H2,1H3,(H,23,24,26)
• InChIKey: WFMUWCWXXCDKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-[4-(methylamino)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-[4-(methylamino)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-{[4-(methylamino)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.988656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37946227
• LogD (pH = 7.4): 0.16669904
• Log P: 2.55583
• 摩尔折射率: 104.4139 cm^3
• 极化性: 39.992317 Å^3
• 极化表面积: 78.35 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: 1.38
• LOG S: -3.08
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3