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

• ChemBase编号: 647700
• 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(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c27-20(15-12-22-26-10-4-8-21-19(15)26)25-9-3-5-14(13-25)11-18-23-16-6-1-2-7-17(16)24-18/h1-2,4,6-8,10,12,14H,3,5,9,11,13H2,(H,23,24)
• InChIKey: PGNHSSLWRGDUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6614274
• LogD (pH = 7.4): 1.8925117
• Log P: 1.8965453
• 摩尔折射率: 112.2909 cm^3
• 极化性: 39.45689 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -4.09
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3