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

• ChemBase编号: 840399
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1NCc1c([nH]nc1C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NCc1c(C)n[nH]c1C)cc(n2)C(C)C
• InChI: InChI=1S/C16H22N6/c1-9(2)14-7-15(22-16(18-14)6-10(3)21-22)17-8-13-11(4)19-20-12(13)5/h6-7,9,17H,8H2,1-5H3,(H,19,20)
• InChIKey: JQIGWGVVMXBAQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0776918
• LogD (pH = 7.4): 2.0808525
• Log P: 2.0808928
• 摩尔折射率: 99.6463 cm^3
• 极化性: 32.494278 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: 3.02
• LOG S: -3.96
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4