methyl[(5-methylfuran-2-yl)methyl]{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase编号: 647397
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12c(cnn1cccn2)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)Cc1ccc(o1)C
• InChI: InChI=1S/C14H16N4O/c1-11-4-5-13(19-11)10-17(2)9-12-8-16-18-7-3-6-15-14(12)18/h3-8H,9-10H2,1-2H3
• InChIKey: PKOWRZPFEBVFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl]{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21138538
• LogD (pH = 7.4): 1.3286165
• Log P: 1.5786505
• 摩尔折射率: 84.4695 cm^3
• 极化性: 27.655064 Å^3
• 极化表面积: 46.57 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.98
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 4