3-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 445155
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3CC(C(=O)c4cnccc4)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)C(=O)c2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O/c1-3-6-17-23-19-16(12-22-25(19)2)20(24-17)26-10-5-8-15(13-26)18(27)14-7-4-9-21-11-14/h4,7,9,11-12,15H,3,5-6,8,10,13H2,1-2H3
• InChIKey: DOOIJLKIGCFADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 3-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• 别名: [1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl](pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.719396
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.757383
• LogD (pH = 7.4): 2.8450434
• Log P: 2.8462656
• 摩尔折射率: 116.3885 cm^3
• 极化性: 39.605907 Å^3
• 极化表面积: 76.8 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: 1.07
• LOG S: -4.75
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5