1-{3,5-dimethyl-4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 744144
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCN(CC1)c1ncnc2c1cccc2)C)C(=O)C
• InChI: InChI=1S/C21H23N5O2/c1-13-18(14(2)24-19(13)15(3)27)21(28)26-10-8-25(9-11-26)20-16-6-4-5-7-17(16)22-12-23-20/h4-7,12,24H,8-11H2,1-3H3
• InChIKey: RYJNDQQXJRLELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.466663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2597919
• LogD (pH = 7.4): 2.3253589
• Log P: 2.3262677
• 摩尔折射率: 109.7644 cm^3
• 极化性: 41.22688 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.77
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3