2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 544219
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-13-10-19-22-18(11-14(2)27(19)25-13)21(28)26-9-5-6-15(12-26)20-23-16-7-3-4-8-17(16)24-20/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,23,24)
• InChIKey: GMNLPPDQGRJXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 5-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3039124
• LogD (pH = 7.4): 2.4994302
• Log P: 2.5026793
• 摩尔折射率: 117.008 cm^3
• 极化性: 41.138462 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.49
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2