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

• ChemBase编号: 720082
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12nc(nc(c1cnn2C)NCCNC(=O)c1ccncc1)C1CCCC1
• Canonical SMILES: O=C(c1ccncc1)NCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H23N7O/c1-26-18-15(12-23-26)17(24-16(25-18)13-4-2-3-5-13)21-10-11-22-19(27)14-6-8-20-9-7-14/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,27)(H,21,24,25)
• InChIKey: ALUOBAJXFUMJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6562347
• LogD (pH = 7.4): 1.6594889
• Log P: 1.6595306
• 摩尔折射率: 115.5461 cm^3
• 极化性: 38.713722 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 1.18
• LOG S: -3.89
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6