4-methyl-2-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 830188
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H20N6O/c1-13-5-2-7-16-17(13)24-18(23-16)14-6-3-9-25(12-14)20(27)15-11-22-26-10-4-8-21-19(15)26/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,23,24)
• InChIKey: MVYJRRHEJXZZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 3-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9575859
• LogD (pH = 7.4): 2.2925131
• Log P: 2.299319
• 摩尔折射率: 112.68 cm^3
• 极化性: 39.378803 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: 0.06
• LOG S: -4.3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2