[(3-tert-butyl-1H-pyrazol-5-yl)methyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine

• ChemBase编号: 767666
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c12n(ncc1CN(Cc1cc(n[nH]1)C(C)(C)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H26N6/c1-12-7-13(2)24-17(20-12)14(9-19-24)10-23(6)11-15-8-16(22-21-15)18(3,4)5/h7-9H,10-11H2,1-6H3,(H,21,22)
• InChIKey: UIRIQAKGUHIIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl]({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6509522
• LogD (pH = 7.4): 2.7376094
• Log P: 2.8048656
• 摩尔折射率: 108.5289 cm^3
• 极化性: 36.644993 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.84
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5