2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 649023
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H20N6O2/c1-12-11-20-13(2)17(21-12)24-7-9-25(10-8-24)19(27)16-22-15-6-4-3-5-14(15)18(26)23-16/h3-6,11H,7-10H2,1-2H3,(H,22,23,26)
• InChIKey: CODACLAZTNHFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.7616096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5308681
• LogD (pH = 7.4): 0.3977258
• Log P: 0.533537
• 摩尔折射率: 102.5317 cm^3
• 极化性: 37.177574 Å^3
• 极化表面积: 90.79 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: -0.24
• LOG S: -4.4
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2