2-amino-6-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 640265
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(N2CCN(Cc3cnc(nc3)C3CCCCC3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H27N7O/c20-19-23-16(10-17(27)24-19)26-8-6-25(7-9-26)13-14-11-21-18(22-12-14)15-4-2-1-3-5-15/h10-12,15H,1-9,13H2,(H3,20,23,24,27)
• InChIKey: KLVBDFWZKFDHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552536
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.165233
• LogD (pH = 7.4): 3.0891786
• Log P: 3.1322424
• 摩尔折射率: 107.5588 cm^3
• 极化性: 39.482986 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.92
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4