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

• ChemBase编号: 403812
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(c(nc(n1)CCC)NCc1cc(n[nH]1)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2[nH]nc(c2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-7-17-22-18(15-12-21-26(2)19(15)23-17)20-11-14-10-16(25-24-14)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,24,25)(H,20,22,23)
• InChIKey: SJKKBZWPRQQUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.42035
• LogD (pH = 7.4): 3.5495942
• Log P: 3.55152
• 摩尔折射率: 115.2073 cm^3
• 极化性: 39.740875 Å^3
• 极化表面积: 84.31 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: 2.91
• LOG S: -4.22
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6