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

• ChemBase编号: 431162
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H16N6O/c1-2-16-18-8-12-10-22(11-14(12)20-16)17(24)15-9-19-21-23(15)13-6-4-3-5-7-13/h3-9H,2,10-11H2,1H3
• InChIKey: DJINDWOADFMLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-phenyl-1,2,3-triazole
• 别名: 2-ethyl-6-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-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): 1.4615707
• LogD (pH = 7.4): 1.4616486
• Log P: 1.4616495
• 摩尔折射率: 90.0866 cm^3
• 极化性: 33.73104 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.33
• LOG S: -2.56
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3