1-methyl-N-[4-(oxolan-2-yl)butyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 862990
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nc(nc(c1cnn2C)NCCCCC1OCCC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCCC1CCCO1)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-25-19-16(13-22-25)18(21-9-3-2-5-15-6-4-12-26-15)23-17(24-19)14-7-10-20-11-8-14/h7-8,10-11,13,15H,2-6,9,12H2,1H3,(H,21,23,24)
• InChIKey: XXFNZCJAQOCBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[4-(oxolan-2-yl)butyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[4-(oxolan-2-yl)butyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-4-yl-N-[4-(tetrahydrofuran-2-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.318684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4226592
• LogD (pH = 7.4): 2.4247375
• Log P: 2.4247642
• 摩尔折射率: 124.0332 cm^3
• 极化性: 39.164337 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.28
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7