N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 356461
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCc1ncc[nH]1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCc1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-13-14(2)24-25-18(22-9-8-17-20-10-11-21-17)12-16(23-19(13)25)15-6-4-3-5-7-15/h3-7,10-12,22H,8-9H2,1-2H3,(H,20,21)
• InChIKey: FLRMQOSGEVGGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 13.640569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8119369
• LogD (pH = 7.4): 2.6058722
• Log P: 2.8090913
• 摩尔折射率: 109.2114 cm^3
• 极化性: 38.024193 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: 2.82
• LOG S: -4.03
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5