N-ethyl-6-(2-hydroxyethyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 560382
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C21H24N6O2/c1-3-26(8-6-19-24-17-5-4-14(2)10-18(17)25-19)21(29)16-12-23-27-13-15(7-9-28)11-22-20(16)27/h4-5,10-13,28H,3,6-9H2,1-2H3,(H,24,25)
• InChIKey: UZOXJUBFGWWFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(2-hydroxyethyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(2-hydroxyethyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-ethyl-6-(2-hydroxyethyl)-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2234055
• LogD (pH = 7.4): 1.6532506
• Log P: 1.6634163
• 摩尔折射率: 121.5556 cm^3
• 极化性: 42.48895 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.15
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 7