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

• ChemBase编号: 524549
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-14-2-4-15(5-3-14)12-22-10-11-23(13-18(22)26)17(25)7-9-21-8-6-16(24)20-19(21)27/h2-6,8H,7,9-13H2,1H3,(H,20,24,27)
• InChIKey: HTFBKFCDTNMOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09147049
• LogD (pH = 7.4): -0.0933083
• Log P: -0.09144698
• 摩尔折射率: 98.6506 cm^3
• 极化性: 37.385662 Å^3
• 极化表面积: 90.03 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: -0.23
• LOG S: -3.01
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5