N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 682755
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12nc(nc(c1cnn2C)NCCCn1nnc2c1cccc2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1nnc2c1cccc2)C1CCCC1
• InChI: InChI=1S/C20H24N8/c1-27-20-15(13-22-27)19(23-18(24-20)14-7-2-3-8-14)21-11-6-12-28-17-10-5-4-9-16(17)25-26-28/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3,(H,21,23,24)
• InChIKey: IDVKIVXOXLTCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.42725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2747426
• LogD (pH = 7.4): 3.2748706
• Log P: 3.274872
• 摩尔折射率: 131.8094 cm^3
• 极化性: 41.97134 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: 3.05
• LOG S: -6.46
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6