N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 692840
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n12c(cc(nc1ccn2)CCC)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCCc1cc(N(CCc2nc3c([nH]2)ccc(c3)F)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H21FN6/c1-3-4-14-12-19(26-18(22-14)7-9-21-26)25(2)10-8-17-23-15-6-5-13(20)11-16(15)24-17/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,23,24)
• InChIKey: XWFJHRQTSCGEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 12.507347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.974732
• LogD (pH = 7.4): 3.571408
• Log P: 3.5903945
• 摩尔折射率: 109.0408 cm^3
• 极化性: 37.971096 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.26
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6