4-[1-methyl-4-(3-propoxypiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine

• ChemBase编号: 766462
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-3-11-26-15-5-4-10-25(13-15)19-16-12-21-24(2)18(16)22-17(23-19)14-6-8-20-9-7-14/h6-9,12,15H,3-5,10-11,13H2,1-2H3
• InChIKey: JLCOLEWLFQFCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-4-(3-propoxypiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• IUPAC传统名: 4-[1-methyl-4-(3-propoxypiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]pyridine
• 别名: 1-methyl-4-(3-propoxy-1-piperidinyl)-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9426277
• LogD (pH = 7.4): 2.944684
• Log P: 2.9447103
• 摩尔折射率: 123.4296 cm^3
• 极化性: 39.164127 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5