3-{[1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]oxy}pyridine

• ChemBase编号: 377752
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CS(=O)(=O)c1cnn2c1ncc(c2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H21N5O3S/c1-27(24,25)17-11-21-23-13-14(9-20-18(17)23)12-22-7-4-15(5-8-22)26-16-3-2-6-19-10-16/h2-3,6,9-11,13,15H,4-5,7-8,12H2,1H3
• InChIKey: KMMUBRPTQWGPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 3-{[1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]oxy}pyridine
• 别名: 3-(methylsulfonyl)-6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.424456
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7469077
• LogD (pH = 7.4): -0.14620858
• Log P: -0.13078329
• 摩尔折射率: 112.1472 cm^3
• 极化性: 39.63935 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.64
• LOG S: -0.47
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5