1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 821032
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12n(ncc1CN1C(c3noc(c3)C)CCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H23N5O/c1-12-8-13(2)23-18(20-12)15(10-19-23)11-22-7-5-4-6-17(22)16-9-14(3)24-21-16/h8-10,17H,4-7,11H2,1-3H3
• InChIKey: KZAIRTLTGKNCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 5,7-dimethyl-3-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2529006
• LogD (pH = 7.4): 2.2976606
• Log P: 2.357675
• 摩尔折射率: 104.6269 cm^3
• 极化性: 35.09809 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.86
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3