4,6-dimethyl-3-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 630727
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13-11-14(2)23-19(26)17(13)20(27)25-9-7-24(8-10-25)18-15-5-3-4-6-16(15)21-12-22-18/h3-6,11-12H,7-10H2,1-2H3,(H,23,26)
• InChIKey: GDGVJEOZTNYDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4079853
• LogD (pH = 7.4): 1.4734676
• Log P: 1.4744625
• 摩尔折射率: 105.4409 cm^3
• 极化性: 39.75844 Å^3
• 极化表面积: 78.43 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: 0.37
• LOG S: -2.17
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2