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

• ChemBase编号: 385720
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C17H21N5OS/c1-12-15-16(21(2)20-12)19-17(24-15)22-8-5-14(6-9-22)23-11-13-4-3-7-18-10-13/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3
• InChIKey: XIRBKVCUBNSPIR-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-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 1,3-dimethyl-5-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8837514
• LogD (pH = 7.4): 1.9431689
• Log P: 1.9439955
• 摩尔折射率: 105.6588 cm^3
• 极化性: 36.138466 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.8
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4