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

• ChemBase编号: 365766
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C16H19N5S/c1-11-14-15(20(2)19-11)18-16(22-14)21-9-5-13(6-10-21)12-3-7-17-8-4-12/h3-4,7-8,13H,5-6,9-10H2,1-2H3
• InChIKey: MHOSQDGTYFBYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)pyridine
• 别名: 1,3-dimethyl-5-(4-pyridin-4-ylpiperidin-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): 2.2412982
• LogD (pH = 7.4): 2.5237963
• Log P: 2.5295255
• 摩尔折射率: 99.3563 cm^3
• 极化性: 33.52019 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: 1.95
• LOG S: -1.85
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2