N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 322522
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C16H22N6O2/c1-11(2)12-9-16(22-14(18-12)5-7-17-22)21(3)10-15-19-13(20-24-15)6-8-23-4/h5,7,9,11H,6,8,10H2,1-4H3
• InChIKey: IRESCEFDURJDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4943056
• LogD (pH = 7.4): 2.4943497
• Log P: 2.4943504
• 摩尔折射率: 101.5813 cm^3
• 极化性: 33.543365 Å^3
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 7