5-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 555240
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c[nH]c(=O)cc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H19N5O/c1-22-6-8-23(9-7-22)18-15-10-13(2-4-16(15)20-12-21-18)14-3-5-17(24)19-11-14/h2-5,10-12H,6-9H2,1H3,(H,19,24)
• InChIKey: KWKBPIXWKIMFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1H-pyridin-2-one
• 别名: 5-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.247869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57608926
• LogD (pH = 7.4): 1.1272001
• Log P: 1.5341982
• 摩尔折射率: 95.957 cm^3
• 极化性: 36.474094 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.12
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2