4-[4-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 627126
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(C#N)cc2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H19N5O3/c1-12-10-25(15-6-2-13(8-21)3-7-15)17(26)11-24(12)20(28)16-9-22-18(14-4-5-14)23-19(16)27/h2-3,6-7,9,12,14H,4-5,10-11H2,1H3,(H,22,23,27)
• InChIKey: XWWCAOYPIUYLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 8.946949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37572408
• LogD (pH = 7.4): 0.36511114
• Log P: 0.37586242
• 摩尔折射率: 100.088 cm^3
• 极化性: 38.061806 Å^3
• 极化表面积: 105.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.5
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3