1-(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 784252
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H17N5O4/c1-10-19-14-8-22(7-6-13(14)16(25)20-10)17(26)11-2-4-12(5-3-11)23-9-15(24)21-18(23)27/h2-5H,6-9H2,1H3,(H,19,20,25)(H,21,24,27)
• InChIKey: ZIAUOGBAGLFAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): -1.1988628
• Log P: -1.18392
• 摩尔折射率: 95.6689 cm^3
• 极化性: 35.445614 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.83518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1841131

Provided by Chembridge

• Log P: -1.21
• LOG S: -2.15
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2