2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid

• ChemBase编号: 646593
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C17H16N4O3/c18-17-20-13-7-6-11(16(23)24)8-12(13)15(21-17)19-14(9-22)10-4-2-1-3-5-10/h1-8,14,22H,9H2,(H,23,24)(H3,18,19,20,21)/t14-/m0/s1
• InChIKey: WGGJQXJDSRFZIS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid
• 别名: 2-amino-4-{[(1R)-2-hydroxy-1-phenylethyl]amino}quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0993764
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.034150325
• LogD (pH = 7.4): -0.51019824
• Log P: 0.04679935
• 摩尔折射率: 91.7855 cm^3
• 极化性: 34.53782 Å^3
• 极化表面积: 121.36 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: 4
• Log P: 2.47
• LOG S: -3.68
• 极化表面积: 121.36 Å^2
• 可自由旋转的化学键: 5