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

• ChemBase编号: 521879
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C14H17N5O/c1-8-5-13(15-7-12-6-9(2)20-18-12)19-14(16-8)10(3)11(4)17-19/h5-6,15H,7H2,1-4H3
• InChIKey: FIETVDZOUYLANB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3609282
• LogD (pH = 7.4): 1.3612511
• Log P: 1.3612552
• 摩尔折射率: 88.127 cm^3
• 极化性: 28.010855 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.81
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3