2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 755624
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(N2CCN(Cc3nc(ccc3O)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1ccc(c(n1)CN1CCN(CC1)c1cc(C)nc(n1)N)O
• InChI: InChI=1S/C16H22N6O/c1-11-3-4-14(23)13(18-11)10-21-5-7-22(8-6-21)15-9-12(2)19-16(17)20-15/h3-4,9,23H,5-8,10H2,1-2H3,(H2,17,19,20)
• InChIKey: OLZLQWYFDYQSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.489966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1514175
• LogD (pH = 7.4): 0.17101651
• Log P: 0.522114
• 摩尔折射率: 91.2583 cm^3
• 极化性: 33.653347 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.62
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3