5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 597754
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C12(N3CCN(C(=O)c4cnc(nc4)NC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N5O/c1-21-19-22-12-17(13-23-19)18(26)24-2-4-25(5-3-24)20-9-14-6-15(10-20)8-16(7-14)11-20/h12-16H,2-11H2,1H3,(H,21,22,23)
• InChIKey: GUTRYNJOANZQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.816923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5254259
• LogD (pH = 7.4): 0.20291089
• Log P: 1.437818
• 摩尔折射率: 103.4008 cm^3
• 极化性: 38.754055 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3