5-(2-oxo-2-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 523758
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CC1NC(=O)CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C19H20N4O3/c24-16-7-6-13(20-16)10-17(25)23-9-8-14-15(11-23)21-18(22-19(14)26)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,24)(H,21,22,26)
• InChIKey: ZBLURQZSSMRKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(2-oxo-2-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethyl)pyrrolidin-2-one
• 别名: 7-[(5-oxopyrrolidin-2-yl)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22371234
• LogD (pH = 7.4): -0.23299089
• Log P: -0.22358876
• 摩尔折射率: 96.0749 cm^3
• 极化性: 36.212414 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.8
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3