{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine

• ChemBase编号: 364213
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12n(ncc1CN(Cc1n[nH]c3c1CCC3)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H22N6/c1-11-7-12(2)23-17(19-11)13(8-18-23)9-22(3)10-16-14-5-4-6-15(14)20-21-16/h7-8H,4-6,9-10H2,1-3H3,(H,20,21)
• InChIKey: XBUVFYAZDMYNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)methylamine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88053274
• LogD (pH = 7.4): 1.7682067
• Log P: 1.8072091
• 摩尔折射率: 102.748 cm^3
• 极化性: 33.998394 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 2.08
• LOG S: -2.23
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4