3-[4-(3-propoxypiperidin-1-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]pyridine

• ChemBase编号: 404556
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-2-9-25-15-6-4-8-24(13-15)19-16-11-21-12-17(16)22-18(23-19)14-5-3-7-20-10-14/h3,5,7,10,15,21H,2,4,6,8-9,11-13H2,1H3
• InChIKey: KPMNJNWZLGAXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-propoxypiperidin-1-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]pyridine
• IUPAC传统名: 3-[4-(3-propoxypiperidin-1-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]pyridine
• 别名: 4-(3-propoxypiperidin-1-yl)-2-pyridin-3-yl-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: 1
• LogD (pH = 5.5): 0.4672536
• LogD (pH = 7.4): 2.1564226
• Log P: 2.593509
• 摩尔折射率: 109.5263 cm^3
• 极化性: 38.226246 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.31
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5