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

• ChemBase编号: 687522
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)18-20-8-12-9-25(10-15(12)23-18)17(26)14-7-5-4-6-13(14)16-21-11-22-24-16/h4-8,11H,9-10H2,1-3H3,(H,21,22,24)
• InChIKey: QVHFGWPXSSFMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-1,2,4-triazole
• 别名: 2-tert-butyl-6-[2-(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: 8.821846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.216168
• LogD (pH = 7.4): 3.200612
• Log P: 3.2164464
• 摩尔折射率: 110.8385 cm^3
• 极化性: 37.407154 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: -0.27
• LOG S: -2.82
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3