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

• ChemBase编号: 578491
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H20N6OS/c1-9-12-13(21(3)18-9)17-15(23-12)20(2)8-11-16-14(22-19-11)10-6-4-5-7-10/h10H,4-8H2,1-3H3
• InChIKey: BKCYGRJLMGZGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-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-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(5-cyclopentyl-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): 3.3414266
• LogD (pH = 7.4): 3.341518
• Log P: 3.341519
• 摩尔折射率: 100.5089 cm^3
• 极化性: 33.272495 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: 2.32
• LOG S: -3.6
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4