N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 677559
• 分子式: C15H17N9S
• 平均质量: 355.42078
• 单一同位素质量: 355.13276259
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C15H17N9S/c1-24-15(21-22-23-24)25-7-6-18-14-11-8-17-9-12(11)19-13(20-14)10-2-4-16-5-3-10/h2-5,17H,6-9H2,1H3,(H,18,19,20)
• InChIKey: FOVFOKKRSHYTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.128202
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1243628
• LogD (pH = 7.4): 0.56387275
• Log P: 1.0110232
• 摩尔折射率: 121.7652 cm^3
• 极化性: 36.724796 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.45
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 6