2-{[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 673390
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-9-21-18-17(10-22-24(18)11-14)19(25)23-8-4-6-16(12-23)26-13-15-5-2-3-7-20-15/h2-3,5,7,9-11,16H,4,6,8,12-13H2,1H3
• InChIKey: XKKYSCXDDSOJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 6-methyl-3-{[3-(pyridin-2-ylmethoxy)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): 1.4631053
• LogD (pH = 7.4): 1.4711446
• Log P: 1.471248
• 摩尔折射率: 107.8748 cm^3
• 极化性: 36.71566 Å^3
• 极化表面积: 72.62 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: 1.37
• LOG S: -1.63
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4