4-{4-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 636400
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C20H21N5O3/c1-13(2)9-15-10-17(23-20(28)22-15)19(27)24-7-8-25(18(26)12-24)16-5-3-14(11-21)4-6-16/h3-6,10,13H,7-9,12H2,1-2H3,(H,22,23,28)
• InChIKey: GERAYYODYVUALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(6-isobutyl-2-oxo-1,2-dihydro-4-pyrimidinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.627769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.126749
• LogD (pH = 7.4): 1.1245078
• Log P: 1.1267778
• 摩尔折射率: 103.6889 cm^3
• 极化性: 38.779438 Å^3
• 极化表面积: 105.87 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.09
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 4