ethyl 2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylate

• ChemBase编号: 340442
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: N1(c2c(C(=O)OCC)cccn2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCOC(=O)c1cccnc1N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-2-26-20(25)16-9-6-10-21-19(16)24-12-15-11-22-18(23-17(15)13-24)14-7-4-3-5-8-14/h3-11H,2,12-13H2,1H3
• InChIKey: BINYMZOHBIAXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylate
• 别名: ethyl 2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9813397
• LogD (pH = 7.4): 4.040062
• Log P: 4.040867
• 摩尔折射率: 110.1375 cm^3
• 极化性: 37.85947 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.19
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5