4,6-dimethyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2H-pyran-2-one

• ChemBase编号: 640730
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H17N3O3/c1-12-8-17(24)26-13(2)18(12)20(25)23-10-15-9-21-19(22-16(15)11-23)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: BDAVDWQTTOQYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2H-pyran-2-one
• IUPAC传统名: 4,6-dimethyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyran-2-one
• 别名: 4,6-dimethyl-5-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4045138
• LogD (pH = 7.4): 2.4045317
• Log P: 2.404532
• 摩尔折射率: 108.5318 cm^3
• 极化性: 37.25524 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.09
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2