N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 737483
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H18N6OS/c1-8-11-12(20(3)17-8)16-14(22-11)19(2)7-10-15-13(21-18-10)9-5-4-6-9/h9H,4-7H2,1-3H3
• InChIKey: BEPQZSIIQNQMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9211874
• LogD (pH = 7.4): 2.9212787
• Log P: 2.92128
• 摩尔折射率: 95.9079 cm^3
• 极化性: 31.44296 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 1.76
• LOG S: -3.02
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4