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

• ChemBase编号: 760192
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)c1nc[nH]n1)C
• InChI: InChI=1S/C19H20N6O/c1-12(2)7-17-20-8-15-9-25(10-16(15)23-17)19(26)14-5-3-13(4-6-14)18-21-11-22-24-18/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,21,22,24)
• InChIKey: HSRLYJSYNUKNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}-1H-1,2,4-triazole
• 别名: 2-isobutyl-6-[4-(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: 9.438777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.817881
• LogD (pH = 7.4): 2.814159
• Log P: 2.8180408
• 摩尔折射率: 110.9126 cm^3
• 极化性: 37.402637 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.5
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4