5-(2-fluorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 532001
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C18H17FN6/c1-12-10-20-16(22-12)11-24(2)18-9-15(13-5-3-4-6-14(13)19)23-17-7-8-21-25(17)18/h3-10H,11H2,1-2H3,(H,20,22)
• InChIKey: ANPJSXOTTNXIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2073088
• LogD (pH = 7.4): 2.8173587
• Log P: 2.8366249
• 摩尔折射率: 103.922 cm^3
• 极化性: 35.982018 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4