methyl 2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate

• ChemBase编号: 533989
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(c(nc(n1)CCC)NC(C(=O)OC)CCC)cnn2C
• Canonical SMILES: CCCc1nc(NC(C(=O)OC)CCC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O2/c1-5-7-11(15(21)22-4)17-13-10-9-16-20(3)14(10)19-12(18-13)8-6-2/h9,11H,5-8H2,1-4H3,(H,17,18,19)
• InChIKey: RDQOOCQSWMXUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate
• IUPAC传统名: methyl 2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate
• 别名: methyl N-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)norvalinate

理论计算性质

JChem

• Acid pKa: 19.011526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6466553
• LogD (pH = 7.4): 2.6468492
• Log P: 2.6468518
• 摩尔折射率: 96.7382 cm^3
• 极化性: 32.363853 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.51
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8