N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 557577
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12nc(nc(c1cnn2C)NCc1c([nH]nc1C)C)C(C)C
• Canonical SMILES: CC(c1nc(NCc2c(C)n[nH]c2C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C15H21N7/c1-8(2)13-18-14(12-7-17-22(5)15(12)19-13)16-6-11-9(3)20-21-10(11)4/h7-8H,6H2,1-5H3,(H,20,21)(H,16,18,19)
• InChIKey: IRKZQJLPIJQWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.044224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1025362
• LogD (pH = 7.4): 2.105463
• Log P: 2.1055005
• 摩尔折射率: 100.2803 cm^3
• 极化性: 32.30355 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.87
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4