2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 359646
• 分子式: C21H17N5O3
• 平均质量: 387.39138
• 单一同位素质量: 387.13313943
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H17N5O3/c1-24-13-23-17-10-14(6-7-16(17)21(24)29)20(28)25-8-9-26(19(27)12-25)18-5-3-2-4-15(18)11-22/h2-7,10,13H,8-9,12H2,1H3
• InChIKey: BPBMWHADKNAYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(3-methyl-4-oxoquinazoline-7-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(3-methyl-4-oxo-3,4-dihydro-7-quinazolinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259713
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7069929
• LogD (pH = 7.4): 0.70732844
• Log P: 0.7073328
• 摩尔折射率: 107.8983 cm^3
• 极化性: 38.958958 Å^3
• 极化表面积: 97.08 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.98
• 极化表面积: 99.3 Å^2
• 可自由旋转的化学键: 2