5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}thiophene-2-carboxylic acid

• ChemBase编号: 593614
• 分子式: C15H13N3O3S
• 平均质量: 315.34702
• 单一同位素质量: 315.06776229
• SMILES: s1c(ccc1c1cc2c(ncnc2cc1)NCCO)C(=O)O
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H13N3O3S/c19-6-5-16-14-10-7-9(1-2-11(10)17-8-18-14)12-3-4-13(22-12)15(20)21/h1-4,7-8,19H,5-6H2,(H,20,21)(H,16,17,18)
• InChIKey: DMVZTOQBHMMPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}thiophene-2-carboxylic acid
• 别名: 5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.318332
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.11063409
• LogD (pH = 7.4): -1.3800662
• Log P: 0.58388174
• 摩尔折射率: 84.6665 cm^3
• 极化性: 33.436893 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.58
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5