4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 599604
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12(N3CCN(C(=O)c4nc(nc(c4)C)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O/c1-14-7-19(23-15(2)22-14)20(26)24-3-5-25(6-4-24)21-11-16-8-17(12-21)10-18(9-16)13-21/h7,16-18H,3-6,8-13H2,1-2H3
• InChIKey: JGBWKRUSYNNLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: 4-{[4-(1-adamantyl)piperazin-1-yl]carbonyl}-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86342454
• LogD (pH = 7.4): 0.9025252
• Log P: 2.1260877
• 摩尔折射率: 102.1049 cm^3
• 极化性: 39.301285 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: 2.56
• LOG S: -3.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2