2-ethoxy-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine

• ChemBase编号: 366290
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: N1(C(=O)c2c(nccc2)OCC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCOc1ncccc1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-2-26-19-16(9-6-10-21-19)20(25)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: BADUAOCATZIUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8356793
• LogD (pH = 7.4): 2.8357549
• Log P: 2.8357558
• 摩尔折射率: 109.0186 cm^3
• 极化性: 37.654427 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.64
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4