5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 695401
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(=O)[nH]cnc1
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C17H20N4O2/c1-12-5-3-4-6-15(12)20-7-8-21(13(2)10-20)17(23)14-9-18-11-19-16(14)22/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,19,22)
• InChIKey: PSAHGNFVYPTBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3295608
• LogD (pH = 7.4): 1.3312758
• Log P: 1.3381062
• 摩尔折射率: 88.5577 cm^3
• 极化性: 33.103718 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2