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

• ChemBase编号: 658435
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n12c(nc(cc1NCCc1nc3c(n1CC)cccc3)C)cc(n2)C
• Canonical SMILES: CCn1c(CCNc2cc(C)nc3n2nc(c3)C)nc2c1cccc2
• InChI: InChI=1S/C19H22N6/c1-4-24-16-8-6-5-7-15(16)22-17(24)9-10-20-18-11-13(2)21-19-12-14(3)23-25(18)19/h5-8,11-12,20H,4,9-10H2,1-3H3
• InChIKey: NLUCPHVLRFVBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-2,5-dimethylpyrazolo[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): 1.8714058
• LogD (pH = 7.4): 2.3661346
• Log P: 2.3791766
• 摩尔折射率: 109.5985 cm^3
• 极化性: 38.172737 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: 3.89
• LOG S: -6.07
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5