1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 534823
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)CCCn1nnnc1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCCn1cnnn1
• InChI: InChI=1S/C15H21N7O/c1-15(2,3)14-16-7-11-8-21(9-12(11)18-14)13(23)5-4-6-22-10-17-19-20-22/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: WTTUMTUWKSDQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 2-tert-butyl-6-[4-(1H-tetrazol-1-yl)butanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.95498306
• LogD (pH = 7.4): 0.9550187
• Log P: 0.9550191
• 摩尔折射率: 98.3253 cm^3
• 极化性: 32.059326 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.63
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5