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

• ChemBase编号: 760206
• 分子式: C20H21FN6
• 平均质量: 364.4193432
• 单一同位素质量: 364.18117292
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1cc(nc2n1ncc2)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN6/c1-13(2)19(20-22-10-11-26(20)3)25-18-12-16(14-4-6-15(21)7-5-14)24-17-8-9-23-27(17)18/h4-13,19,25H,1-3H3
• InChIKey: CUJRBZFEUSOEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.242403
• LogD (pH = 7.4): 3.7350006
• Log P: 3.7499244
• 摩尔折射率: 113.4819 cm^3
• 极化性: 39.65127 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5