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

• ChemBase编号: 786539
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)C(C)(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2[nH]nc(c2)C(C)(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7/c1-7-8-15-20-16(13-10-19-25(6)17(13)21-15)24(5)11-12-9-14(23-22-12)18(2,3)4/h9-10H,7-8,11H2,1-6H3,(H,22,23)
• InChIKey: JBWBUUXSKWGIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.0328984
• LogD (pH = 7.4): 4.128158
• Log P: 4.1295176
• 摩尔折射率: 112.9718 cm^3
• 极化性: 37.902725 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.414488
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.58
• LOG S: -4.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4