7-(1-methyl-1H-imidazole-5-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 481289
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-22-11-19-9-15(22)18(25)23-8-7-13-14(10-23)20-16(21-17(13)24)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,20,21,24)
• InChIKey: CLDMZPOEASYIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methyl-1H-imidazole-5-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-methylimidazole-4-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-methyl-1H-imidazol-5-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12729305
• LogD (pH = 7.4): 0.22614916
• Log P: 0.23729332
• 摩尔折射率: 94.406 cm^3
• 极化性: 34.47534 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.22
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2