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

• ChemBase编号: 384379
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C16H19N5S/c1-11-14-15(20(2)19-11)18-16(22-14)21-9-4-3-7-13(21)12-6-5-8-17-10-12/h5-6,8,10,13H,3-4,7,9H2,1-2H3
• InChIKey: GOYCFYUPCXLPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)pyridine
• 别名: 1,3-dimethyl-5-(2-pyridin-3-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): 2.8242435
• LogD (pH = 7.4): 2.8919883
• Log P: 2.8929427
• 摩尔折射率: 98.9955 cm^3
• 极化性: 33.594677 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: 1.97
• LOG S: -1.87
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2