2-{6-[4-(adamantan-1-yl)piperazin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 825601
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: C12(N3CCN(c4cc(ncn4)CCN)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NCCc1ncnc(c1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N5/c21-2-1-18-10-19(23-14-22-18)24-3-5-25(6-4-24)20-11-15-7-16(12-20)9-17(8-15)13-20/h10,14-17H,1-9,11-13,21H2
• InChIKey: LQDTVBJUIQJBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(adamantan-1-yl)piperazin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(adamantan-1-yl)piperazin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(1-adamantyl)piperazin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1846848
• LogD (pH = 7.4): -1.84988
• Log P: 2.135016
• 摩尔折射率: 101.7819 cm^3
• 极化性: 39.2013 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.54
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4