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

• ChemBase编号: 655719
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H21N7O/c29-21(18-12-19-23-7-3-10-28(19)25-18)27-9-2-5-17(15-27)20-24-8-11-26(20)14-16-4-1-6-22-13-16/h1,3-4,6-8,10-13,17H,2,5,9,14-15H2
• InChIKey: APJNETPYWDRRLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68267643
• LogD (pH = 7.4): 1.4682664
• Log P: 1.4974965
• 摩尔折射率: 118.6635 cm^3
• 极化性: 40.585785 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.18
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4