4-methyl-2-oxo-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 335257
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H18N6O2/c1-13-15(10-21)19(27)22-11-16(13)20(28)26-8-6-25(7-9-26)18-14-4-2-3-5-17(14)23-12-24-18/h2-5,11-12H,6-9H2,1H3,(H,22,27)
• InChIKey: HERWTWBXJCBKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-2-oxo-5-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.007638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8537677
• LogD (pH = 7.4): 0.4976467
• Log P: 0.9320592
• 摩尔折射率: 104.6003 cm^3
• 极化性: 39.605976 Å^3
• 极化表面积: 102.22 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: 1
• Log P: -0.53
• LOG S: -3.05
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 2