5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 673905
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: N1C(=O)C(NC1=O)c1ccc(c2nc(c3c(n2)cc(c(c3)OC)OC)N)cc1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)c1ccc(cc1)C1NC(=O)NC1=O
• InChI: InChI=1S/C19H17N5O4/c1-27-13-7-11-12(8-14(13)28-2)21-17(23-16(11)20)10-5-3-9(4-6-10)15-18(25)24-19(26)22-15/h3-8,15H,1-2H3,(H2,20,21,23)(H2,22,24,25,26)
• InChIKey: QGYZIIDIFPCSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]imidazolidine-2,4-dione
• 别名: 5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)phenyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.563082
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4254394
• LogD (pH = 7.4): 1.8653251
• Log P: 1.8782871
• 摩尔折射率: 111.4979 cm^3
• 极化性: 39.701767 Å^3
• 极化表面积: 128.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.29
• 极化表面积: 128.46 Å^2
• 可自由旋转的化学键: 4