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

• ChemBase编号: 371066
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc([nH]n1)C)CC
• Canonical SMILES: CCc1cc(NCc2n[nH]c(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19N7/c1-5-11-6-13(15-7-12-16-10(4)18-19-12)21-14(17-11)8(2)9(3)20-21/h6,15H,5,7H2,1-4H3,(H,16,18,19)
• InChIKey: OYCAXPDFXJESMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8943771
• LogD (pH = 7.4): 1.8857081
• Log P: 1.8951544
• 摩尔折射率: 93.4973 cm^3
• 极化性: 29.79063 Å^3
• 极化表面积: 83.79 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: 2
• Log P: 1.59
• LOG S: -2.64
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4