N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 382757
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCCn1cncc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1cncc1)c1cccnc1
• InChI: InChI=1S/C17H18N8/c1-24-17-14(11-21-24)16(20-6-3-8-25-9-7-19-12-25)22-15(23-17)13-4-2-5-18-10-13/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,20,22,23)
• InChIKey: FIVZMEPJILCIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.171484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39800704
• LogD (pH = 7.4): 0.98062766
• Log P: 1.0567881
• 摩尔折射率: 118.4734 cm^3
• 极化性: 36.322712 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.09
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6