2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 845995
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(N2CCN(Cc3c(OCC(=O)N)cccc3)CC2)cc(nc1N)O
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C17H22N6O3/c18-14(24)11-26-13-4-2-1-3-12(13)10-22-5-7-23(8-6-22)15-9-16(25)21-17(19)20-15/h1-4,9H,5-8,10-11H2,(H2,18,24)(H3,19,20,21,25)
• InChIKey: QNJJVUBUARZASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.552273
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.53484964
• LogD (pH = 7.4): 0.83142257
• Log P: 0.9779512
• 摩尔折射率: 99.4379 cm^3
• 极化性: 36.6295 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6