N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 385774
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1c(onc1C)C)C)C
• Canonical SMILES: Cc1cc(N(Cc2c(C)noc2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H21N5O/c1-9-7-15(21-16(17-9)10(2)11(3)18-21)20(6)8-14-12(4)19-22-13(14)5/h7H,8H2,1-6H3
• InChIKey: UTEBBCIFJVTPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0460553
• LogD (pH = 7.4): 2.0464146
• Log P: 2.0464191
• 摩尔折射率: 97.4755 cm^3
• 极化性: 31.60328 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 2.98
• LOG S: -3.93
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3