2-(pyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 372203
• 分子式: C15H16N8S
• 平均质量: 340.40614
• 单一同位素质量: 340.12186355
• SMILES: n1c(nc2c(c1NCCSc1[nH]nnc1)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCSc2cnn[nH]2)c2c(n1)CNC2
• InChI: InChI=1S/C15H16N8S/c1-2-10(6-16-3-1)14-20-12-8-17-7-11(12)15(21-14)18-4-5-24-13-9-19-23-22-13/h1-3,6,9,17H,4-5,7-8H2,(H,18,20,21)(H,19,22,23)
• InChIKey: BLFUXBCFCBDMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-3-yl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.303116
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3719404
• LogD (pH = 7.4): 0.10522213
• Log P: 0.06640455
• 摩尔折射率: 106.113 cm^3
• 极化性: 35.80177 Å^3
• 极化表面积: 104.3 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: 6
• 质子供体: 3
• Log P: -0.29
• LOG S: -1.74
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6