5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 605766
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12(N3CCN(C(=O)c4c(nc(nc4)C)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O/c1-14-19(13-22-15(2)23-14)20(26)24-3-5-25(6-4-24)21-10-16-7-17(11-21)9-18(8-16)12-21/h13,16-18H,3-12H2,1-2H3
• InChIKey: KITRLAGTMZBHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2484276
• LogD (pH = 7.4): 0.51803213
• Log P: 1.7389746
• 摩尔折射率: 102.4769 cm^3
• 极化性: 39.297672 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: 1.96
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2