3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 718172
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: n1c(cc([nH]1)CNc1c2c(onc2C)ncn1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C16H14N6O/c1-10-14-15(18-9-19-16(14)23-22-10)17-8-12-7-13(21-20-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: YUDVOHBQQQVLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.22

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.100888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9763296
• LogD (pH = 7.4): 1.9809018
• Log P: 1.9809605
• 摩尔折射率: 88.4851 cm^3
• 极化性: 33.474236 Å^3
• 极化表面积: 92.52 Å^2