5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 687813
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: C12(N3CCN(Cc4cnc(nc4)N(C)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H33N5/c1-24(2)20-22-13-19(14-23-20)15-25-3-5-26(6-4-25)21-10-16-7-17(11-21)9-18(8-16)12-21/h13-14,16-18H,3-12,15H2,1-2H3
• InChIKey: SFTVOISWPPTGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7233816
• LogD (pH = 7.4): 0.33181316
• Log P: 2.7164881
• 摩尔折射率: 107.3065 cm^3
• 极化性: 41.125423 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.66
• LOG S: -3.06
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4