5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 635206
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)C)COC)ccn2
• Canonical SMILES: COCc1cc(NCc2n[nH]c(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C12H15N7O/c1-8-15-10(18-17-8)6-13-12-5-9(7-20-2)16-11-3-4-14-19(11)12/h3-5,13H,6-7H2,1-2H3,(H,15,17,18)
• InChIKey: WGCSPIBTHFUAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.0
• 极化表面积: 93.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.045516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31558707
• LogD (pH = 7.4): 0.30663723
• Log P: 0.31607988
• 摩尔折射率: 85.6911 cm^3
• 极化性: 27.07627 Å^3
• 极化表面积: 93.02 Å^2
• 可自由旋转的化学键: 5