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

• ChemBase编号: 477218
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n12c(nc(cc1NCCc1nc3c([nH]1)ccc(c3)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCc2nc3c([nH]2)ccc(c3)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N6/c1-3-13-11-18(24-17(21-13)7-9-20-24)19-8-6-16-22-14-5-4-12(2)10-15(14)23-16/h4-5,7,9-11,19H,3,6,8H2,1-2H3,(H,22,23)
• InChIKey: DXGAUVLMZWITJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.702656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9887121
• LogD (pH = 7.4): 2.833746
• Log P: 2.8812797
• 摩尔折射率: 105.0298 cm^3
• 极化性: 36.410675 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 3.43
• LOG S: -5.58
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5