5-(4-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 490107
• 分子式: C19H16FN5
• 平均质量: 333.3622432
• 单一同位素质量: 333.13897376
• SMILES: n12c(nc(cc1NCc1c(cncc1)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2ccncc2C)n2c(n1)ccn2
• InChI: InChI=1S/C19H16FN5/c1-13-11-21-8-6-15(13)12-22-19-10-17(14-2-4-16(20)5-3-14)24-18-7-9-23-25(18)19/h2-11,22H,12H2,1H3
• InChIKey: CYQIVKQYVZCGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• LogD (pH = 5.5): 3.1352346
• LogD (pH = 7.4): 3.4056795
• Log P: 3.4110415
• 摩尔折射率: 105.6982 cm^3
• 极化性: 36.417572 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.92
• LOG S: -2.83
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1