4-(5-methoxypyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 819011
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(N2CC(=O)N(Cc3ccc(cc3)C)CC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O2/c1-13-3-5-14(6-4-13)11-20-7-8-21(12-16(20)22)17-18-9-15(23-2)10-19-17/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: QCAIYXSJNALTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxypyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-methoxypyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(5-methoxy-2-pyrimidinyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.408728
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8633075
• LogD (pH = 7.4): 1.8636521
• Log P: 1.8636564
• 摩尔折射率: 88.9451 cm^3
• 极化性: 33.249023 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4