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

• ChemBase编号: 733883
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: n12c(nc(cc1NCc1nc(no1)CSC)C(C)C)ccn2
• Canonical SMILES: CSCc1noc(n1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C14H18N6OS/c1-9(2)10-6-13(20-12(17-10)4-5-16-20)15-7-14-18-11(8-22-3)19-21-14/h4-6,9,15H,7-8H2,1-3H3
• InChIKey: ZGMUMFBOOCVPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[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): 2.4390275
• LogD (pH = 7.4): 2.4390726
• Log P: 2.439073
• 摩尔折射率: 98.6739 cm^3
• 极化性: 32.295704 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.15
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6