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

• ChemBase编号: 415657
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n12c(nc(cc1N(Cc1onc(c1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1onc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-10-18-20-17(15-7-5-4-6-8-15)11-19(24(18)21-13)23(3)12-16-9-14(2)22-25-16/h4-11H,12H2,1-3H3
• InChIKey: RMBGTTFPGIDDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-5-phenylpyrazolo[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): 3.1548204
• LogD (pH = 7.4): 3.1551392
• Log P: 3.1551433
• 摩尔折射率: 107.3348 cm^3
• 极化性: 37.253815 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.55
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4