N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 720368
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n12c(nc(cc1NCc1nn(c(c1)C)C)C)ccn2
• Canonical SMILES: Cc1cc(NCc2cc(n(n2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C13H16N6/c1-9-6-13(19-12(16-9)4-5-15-19)14-8-11-7-10(2)18(3)17-11/h4-7,14H,8H2,1-3H3
• InChIKey: HGXMUCWZBPJXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7796065
• LogD (pH = 7.4): 0.77977616
• Log P: 0.7797783
• 摩尔折射率: 95.9557 cm^3
• 极化性: 27.058027 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.98
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 3