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

• ChemBase编号: 372574
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C17H16N6O/c1-2-16-18-7-13-8-22(9-15(13)21-16)17(24)12-3-5-14(6-4-12)23-10-19-20-11-23/h3-7,10-11H,2,8-9H2,1H3
• InChIKey: GMHRCPLYYMTKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1,2,4-triazole
• 别名: 2-ethyl-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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): 0.6846938
• LogD (pH = 7.4): 0.6849056
• Log P: 0.6849083
• 摩尔折射率: 101.655 cm^3
• 极化性: 33.729046 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: -0.81
• LOG S: -2.15
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3