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

• ChemBase编号: 827408
• 分子式: C15H16N8
• 平均质量: 308.34114
• 单一同位素质量: 308.14979255
• SMILES: n1c(nc2c(c1NCCn1cnnc1)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCn2cnnc2)c2c(n1)CNC2
• InChI: InChI=1S/C15H16N8/c1-2-11(6-16-3-1)14-21-13-8-17-7-12(13)15(22-14)18-4-5-23-9-19-20-10-23/h1-3,6,9-10,17H,4-5,7-8H2,(H,18,21,22)
• InChIKey: HEHIAMBEVOKRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.605043
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6132271
• LogD (pH = 7.4): -0.92131436
• Log P: -0.47901198
• 摩尔折射率: 99.9209 cm^3
• 极化性: 32.66521 Å^3
• 极化表面积: 93.44 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: 2
• Log P: -1.67
• LOG S: -0.33
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5