5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 705345
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12nc(nc(c1cnn2C)NCc1oc(C(=O)NC)cc1)C1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H22N6O2/c1-19-18(25)14-8-7-12(26-14)9-20-16-13-10-21-24(2)17(13)23-15(22-16)11-5-3-4-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,25)(H,20,22,23)
• InChIKey: XGQCHTSPJDRGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.805425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7555251
• LogD (pH = 7.4): 1.7556331
• Log P: 1.7556347
• 摩尔折射率: 110.495 cm^3
• 极化性: 36.503525 Å^3
• 极化表面积: 97.87 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: 2
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5