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

• ChemBase编号: 563688
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC1CCC1
• Canonical SMILES: C1CC(C1)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C15H17N5/c1-4-11(5-1)18-15-12-8-17-9-13(12)19-14(20-15)10-3-2-6-16-7-10/h2-3,6-7,11,17H,1,4-5,8-9H2,(H,18,19,20)
• InChIKey: RMYPCXOMIQCJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.84665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48929113
• LogD (pH = 7.4): 1.2021683
• Log P: 1.6440294
• 摩尔折射率: 89.5764 cm^3
• 极化性: 30.170788 Å^3

Provided by Chembridge

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -0.43