2-methyl-6-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)pyrimidin-4-ol

• ChemBase编号: 494127
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12c(N3CCC(NCc4nc(nc(c4)O)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: Oc1cc(CNC2CCN(CC2)c2ncnc3c2nc[nH]3)nc(n1)C
• InChI: InChI=1S/C16H20N8O/c1-10-22-12(6-13(25)23-10)7-17-11-2-4-24(5-3-11)16-14-15(19-8-18-14)20-9-21-16/h6,8-9,11,17H,2-5,7H2,1H3,(H,22,23,25)(H,18,19,20,21)
• InChIKey: KUXLRJYHODWELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)pyrimidin-4-ol
• 别名: 2-methyl-6-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.841462
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.5616881
• LogD (pH = 7.4): 0.27924043
• Log P: 0.79176724
• 摩尔折射率: 94.1574 cm^3
• 极化性: 35.381725 Å^3
• 极化表面积: 115.74 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: 7
• 质子供体: 3
• Log P: -0.41
• LOG S: -1.63
• 极化表面积: 115.74 Å^2
• 可自由旋转的化学键: 4