2,3-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 735295
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nc(cc1NC(c1nnc(o1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cc1nnc(o1)C(Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-11-12(2)24-25-17(20-13(3)19-23-22-14(4)26-19)10-16(21-18(11)25)15-8-6-5-7-9-15/h5-10,13,20H,1-4H3
• InChIKey: XJLHGUCSRYCSIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3635461
• LogD (pH = 7.4): 2.3638139
• Log P: 2.3638172
• 摩尔折射率: 111.4174 cm^3
• 极化性: 38.137764 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.31
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4