4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 680286
• 分子式: C15H13N7
• 平均质量: 291.31062
• 单一同位素质量: 291.12324345
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c(n2nccc2)cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H13N7/c1-9-3-4-10(12(7-9)22-6-2-5-18-22)13-11-8-17-21-14(11)20-15(16)19-13/h2-8H,1H3,(H3,16,17,19,20,21)
• InChIKey: WZNBXTMFAOBSHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.268864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2222645
• LogD (pH = 7.4): 2.216738
• Log P: 2.222435
• 摩尔折射率: 85.5035 cm^3
• 极化性: 33.14485 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.73
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 2