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

• ChemBase编号: 554788
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n12c(nc(cc1NCc1n[nH]c(c1)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2n[nH]c(c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C13H16N6/c1-3-10-7-13(19-12(16-10)4-5-15-19)14-8-11-6-9(2)17-18-11/h4-7,14H,3,8H2,1-2H3,(H,17,18)
• InChIKey: UHDKQOYCHNBTFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3564253
• LogD (pH = 7.4): 1.3566353
• Log P: 1.3566381
• 摩尔折射率: 85.3666 cm^3
• 极化性: 27.136894 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.56
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4