3-{[(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 483385
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-14-17(11-21-18-6-8-22-24(14)18)19(25)23-9-3-5-16(12-23)26-13-15-4-2-7-20-10-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: CMFKJEXIPMJRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 7-methyl-6-{[3-(3-pyridinylmethoxy)-1-piperidinyl]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): 1.0157294
• LogD (pH = 7.4): 1.0750903
• Log P: 1.075916
• 摩尔折射率: 108.5055 cm^3
• 极化性: 36.708702 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: 0.35
• LOG S: -2.07
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4