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

• ChemBase编号: 822233
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)C1CCCCC1)CC
• Canonical SMILES: CCc1cc(NCc2onc(n2)C2CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6O/c1-4-15-10-16(25-19(21-15)12(2)13(3)23-25)20-11-17-22-18(24-26-17)14-8-6-5-7-9-14/h10,14,20H,4-9,11H2,1-3H3
• InChIKey: UDQHSVYVAXWXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[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): 4.026818
• LogD (pH = 7.4): 4.027132
• Log P: 4.0271363
• 摩尔折射率: 112.4541 cm^3
• 极化性: 37.451508 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.11
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5