3-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 344268
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: N1(C(=O)c2cc(c3nc[nH]n3)ccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)c1nc[nH]n1
• InChI: InChI=1S/C17H16N6O/c1-2-15-18-7-13-8-23(9-14(13)21-15)17(24)12-5-3-4-11(6-12)16-19-10-20-22-16/h3-7,10H,2,8-9H2,1H3,(H,19,20,22)
• InChIKey: HUJUZYBEXTWWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole
• 别名: 2-ethyl-6-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.5729065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0897117
• LogD (pH = 7.4): 2.0870163
• Log P: 2.0898707
• 摩尔折射率: 101.763 cm^3
• 极化性: 33.723656 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.72
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3