2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine

• ChemBase编号: 773037
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C14H15N5S/c1-9-12-13(18(2)17-9)16-14(20-12)19-7-10(8-19)11-5-3-4-6-15-11/h3-6,10H,7-8H2,1-2H3
• InChIKey: DSFXLSXNIDPWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine
• 别名: 1,3-dimethyl-5-(3-pyridin-2-ylazetidin-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9656368
• LogD (pH = 7.4): 2.0803895
• Log P: 2.0820863
• 摩尔折射率: 89.4484 cm^3
• 极化性: 29.844082 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -0.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2