1-[(4-methylphenyl)methyl]-4-[6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 733486
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2cc(N3CCOCC3)ncn2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-16-2-4-17(5-3-16)13-25-7-6-24(14-20(25)26)19-12-18(21-15-22-19)23-8-10-27-11-9-23/h2-5,12,15H,6-11,13-14H2,1H3
• InChIKey: ZLBCMCPXLZLVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-(6-morpholin-4-ylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.464296
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2052358
• LogD (pH = 7.4): 2.3306127
• Log P: 2.4210002
• 摩尔折射率: 106.666 cm^3
• 极化性: 39.191647 Å^3
• 极化表面积: 61.8 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: 2.41
• LOG S: -3.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4