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

• ChemBase编号: 549184
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n[nH]c(c1)C)CC
• Canonical SMILES: CCc1cc(NCc2n[nH]c(c2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6/c1-5-12-7-14(16-8-13-6-9(2)18-19-13)21-15(17-12)10(3)11(4)20-21/h6-7,16H,5,8H2,1-4H3,(H,18,19)
• InChIKey: LQCJDKXUQCXNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-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): 2.000945
• LogD (pH = 7.4): 2.0014236
• Log P: 2.0014296
• 摩尔折射率: 94.9993 cm^3
• 极化性: 30.655403 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: 2.67
• LOG S: -3.55
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4