1,3-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 466580
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C14H18N6O2S/c1-8-11-12(20(2)18-8)17-14(23-11)15-6-5-10-16-13(22-19-10)9-4-3-7-21-9/h9H,3-7H2,1-2H3,(H,15,17)
• InChIKey: RILGCMDJNYVGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.840748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.650496
• LogD (pH = 7.4): 1.6510409
• Log P: 1.651048
• 摩尔折射率: 98.112 cm^3
• 极化性: 32.180843 Å^3
• 极化表面积: 90.89 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.25
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5