1-[(3,5-dimethylphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one

• ChemBase编号: 738746
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-6-14(2)8-15(7-13)11-21-4-5-22(12-17(21)23)18-19-9-16(24-3)10-20-18/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: HRYQSVJJOAJTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(5-methoxy-2-pyrimidinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.408726
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3767288
• LogD (pH = 7.4): 2.3770735
• Log P: 2.3770778
• 摩尔折射率: 93.9863 cm^3
• 极化性: 35.011402 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: 3.13
• LOG S: -4.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4