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

• ChemBase编号: 495107
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: N1(C(=O)c2cc(ncc2)CC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H18N4O/c1-2-17-10-15(8-9-21-17)20(25)24-12-16-11-22-19(23-18(16)13-24)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
• InChIKey: WREBXFZMBLNVJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8956704
• LogD (pH = 7.4): 2.9052548
• Log P: 2.9053786
• 摩尔折射率: 106.7117 cm^3
• 极化性: 36.9004 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.65
• LOG S: -3.02
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3