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

• ChemBase编号: 382880
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1c(onc1C)C)C
• Canonical SMILES: Cc1onc(c1CN(c1cc(nc2n1ncc2)c1ccccc1)C)C
• InChI: InChI=1S/C19H19N5O/c1-13-16(14(2)25-22-13)12-23(3)19-11-17(15-7-5-4-6-8-15)21-18-9-10-20-24(18)19/h4-11H,12H2,1-3H3
• InChIKey: FFQWMSKWGLTSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-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): 3.3032522
• LogD (pH = 7.4): 3.303332
• Log P: 3.3033333
• 摩尔折射率: 108.0155 cm^3
• 极化性: 37.255745 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