2-amino-6-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 647018
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(N2CCN(C3CCN(CC3)CCc3ccccc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N6O/c22-21-23-19(16-20(28)24-21)27-14-12-26(13-15-27)18-7-10-25(11-8-18)9-6-17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H3,22,23,24,28)
• InChIKey: GFBVSFDTZFXPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.561011
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5209956
• LogD (pH = 7.4): 0.7049082
• Log P: 2.780049
• 摩尔折射率: 115.274 cm^3
• 极化性: 42.790707 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.81
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5