5-(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 488575
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1C(=O)C(NC1=O)c1ccc(c2cc3c(ncnc3cc2)NCCO)cc1
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1ccc(cc1)C1NC(=O)NC1=O
• InChI: InChI=1S/C19H17N5O3/c25-8-7-20-17-14-9-13(5-6-15(14)21-10-22-17)11-1-3-12(4-2-11)16-18(26)24-19(27)23-16/h1-6,9-10,16,25H,7-8H2,(H,20,21,22)(H2,23,24,26,27)
• InChIKey: LTKKYUABIWSMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)imidazolidine-2,4-dione
• 别名: 5-(4-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.572154
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.8862453
• LogD (pH = 7.4): 0.9584572
• Log P: 0.96238464
• 摩尔折射率: 100.0823 cm^3
• 极化性: 39.63405 Å^3
• 极化表面积: 116.24 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: 0.99
• LOG S: -2.69
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 5