methyl[1-(1,2-oxazol-3-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 596846
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(cnn1cc(cn2)CN(C(c1nocc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-14(18-8-9-25-22-18)23(2)12-15-10-20-19-17(11-21-24(19)13-15)16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3
• InChIKey: DVVQBPDJEFOZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: (1-isoxazol-3-ylethyl)methyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.184977
• LogD (pH = 7.4): 2.953011
• Log P: 2.9808495
• 摩尔折射率: 107.4788 cm^3
• 极化性: 37.81107 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.6
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5