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

• ChemBase编号: 416235
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1nnn(c1C)Cc1ccccc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N6O/c1-14-18(24-25-27(14)11-15-8-6-5-7-9-15)19(28)26-12-16-10-22-20(21(2,3)4)23-17(16)13-26/h5-10H,11-13H2,1-4H3
• InChIKey: VNUOAPPTHBYHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methyl-1H-1,2,3-triazole
• IUPAC传统名: 1-benzyl-4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methyl-1,2,3-triazole
• 别名: 6-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-tert-butyl-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): 3.3304648
• LogD (pH = 7.4): 3.3305004
• Log P: 3.3305008
• 摩尔折射率: 119.2166 cm^3
• 极化性: 40.266068 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4