2,6-dimethyl-5-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 505654
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H22N6O2/c1-13-16(20(28)24-14(2)23-13)11-18(27)25-7-9-26(10-8-25)19-15-5-3-4-6-17(15)21-12-22-19/h3-6,12H,7-11H2,1-2H3,(H,23,24,28)
• InChIKey: VSLICHIAYBTFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5712244
• LogD (pH = 7.4): 0.63107157
• Log P: 0.6377897
• 摩尔折射率: 107.0125 cm^3
• 极化性: 40.729454 Å^3
• 极化表面积: 90.79 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: 0.57
• LOG S: -2.45
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3