5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 670471
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C12(N3CCN(C(=O)c4c(ncnc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cncnc1C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O/c1-14-18(12-21-13-22-14)19(25)23-2-4-24(5-3-23)20-9-15-6-16(10-20)8-17(7-15)11-20/h12-13,15-17H,2-11H2,1H3
• InChIKey: DOYLUNSDAZLROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4-methylpyrimidine
• IUPAC传统名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4-methylpyrimidine
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5122732
• LogD (pH = 7.4): 0.22589733
• Log P: 1.417624
• 摩尔折射率: 97.8525 cm^3
• 极化性: 37.533524 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2