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

• ChemBase编号: 742524
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-14-5-7-16(8-6-14)12-23-9-10-24(13-17(23)25)19-20-11-15(2)18(21-19)22(3)4/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: RSAALYNXBSQHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.408695
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2226975
• LogD (pH = 7.4): 3.167882
• Log P: 3.2372506
• 摩尔折射率: 102.2652 cm^3
• 极化性: 37.303616 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4