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

• ChemBase编号: 574531
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: N1(C(=O)CCn2nnnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1cnnn1
• InChI: InChI=1S/C14H19N7O/c1-14(2,3)13-15-6-10-7-20(8-11(10)17-13)12(22)4-5-21-9-16-18-19-21/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: OXVYNVHSTSJSGJ-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}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(1H-tetrazol-1-yl)propanoyl]-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): 0.6806835
• LogD (pH = 7.4): 0.68071914
• Log P: 0.68071955
• 摩尔折射率: 93.5703 cm^3
• 极化性: 30.228281 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.35
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4