N-cyclohexyl-3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propanamide

• ChemBase编号: 857329
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12nc(nc(c1cnn2C)NCCC(=O)NC1CCCCC1)C1CCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-26-20-16(13-22-26)19(24-18(25-20)14-7-5-6-8-14)21-12-11-17(27)23-15-9-3-2-4-10-15/h13-15H,2-12H2,1H3,(H,23,27)(H,21,24,25)
• InChIKey: XPBYVWXVKMHSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.384547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9403217
• LogD (pH = 7.4): 2.9404445
• Log P: 2.9404461
• 摩尔折射率: 118.156 cm^3
• 极化性: 40.547165 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.25
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6