1-(3-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 661665
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-15-4-2-3-5-16(15)14-21-10-12-22(13-11-21)18(25)7-9-23-8-6-17(24)20-19(23)26/h2-6,8H,7,9-14H2,1H3,(H,20,24,26)
• InChIKey: REZWLINTYHTXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(2-methylbenzyl)-1-piperazinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.763639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0197737
• LogD (pH = 7.4): 0.53898776
• Log P: 0.8088047
• 摩尔折射率: 98.9695 cm^3
• 极化性: 37.65831 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5