{6-[4-(adamantan-1-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methanamine

• ChemBase编号: 408401
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: C12(N3CCN(c4nc(nc(c4)CN)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N5/c1-14-22-18(13-21)9-19(23-14)24-2-4-25(5-3-24)20-10-15-6-16(11-20)8-17(7-15)12-20/h9,15-17H,2-8,10-13,21H2,1H3
• InChIKey: OFPIHAOKKANYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[4-(adamantan-1-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methanamine
• IUPAC传统名: {6-[4-(adamantan-1-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methanamine
• 别名: ({6-[4-(1-adamantyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7290354
• LogD (pH = 7.4): -0.5184506
• Log P: 2.4094143
• 摩尔折射率: 101.7069 cm^3
• 极化性: 39.200268 Å^3
• 极化表面积: 58.28 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: 2.09
• LOG S: -2.47
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3