2,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 444878
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-12-9-16(23-25-12)11-20-18-10-17(15-7-5-4-6-8-15)21-19-13(2)14(3)22-24(18)19/h4-10,20H,11H2,1-3H3
• InChIKey: ZNRAECHIZCHDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-N-[(5-methyl-3-isoxazolyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.42

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.262687
• LogD (pH = 7.4): 3.2629573
• Log P: 3.2629607
• 摩尔折射率: 108.2997 cm^3
• 极化性: 37.17492 Å^3
• 极化表面积: 68.25 Å^2