1-[(3,4-dimethylphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 712825
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2cc(ncn2)OC)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-5-15(8-14(13)2)10-22-7-6-21(11-18(22)23)16-9-17(24-3)20-12-19-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: NPXDCLKUZBXPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(6-methoxypyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.464273
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8297486
• LogD (pH = 7.4): 2.8864331
• Log P: 2.8872068
• 摩尔折射率: 94.6673 cm^3
• 极化性: 35.006557 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: 3.24
• LOG S: -4.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4