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

• ChemBase编号: 727544
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: N1(C(=O)[C@@H](n2nnnc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: C[C@@H](C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)n1cnnn1
• InChI: InChI=1S/C14H19N7O/c1-9(21-8-16-18-19-21)12(22)20-6-10-5-15-13(14(2,3)4)17-11(10)7-20/h5,8-9H,6-7H2,1-4H3/t9-/m0/s1
• InChIKey: ZTOBTILUPBVFLH-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[(2S)-2-(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): 1.014399
• LogD (pH = 7.4): 1.0144346
• Log P: 1.014435
• 摩尔折射率: 93.3648 cm^3
• 极化性: 30.227896 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.59
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3