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

• ChemBase编号: 780338
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2cnccc2)OCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCOC(C1)c1cccnc1)C
• InChI: InChI=1S/C15H17N5OS/c1-10-13-14(19(2)18-10)17-15(22-13)20-6-7-21-12(9-20)11-4-3-5-16-8-11/h3-5,8,12H,6-7,9H2,1-2H3
• InChIKey: UGPHYFPQPJRYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyridin-3-yl)morpholine
• 别名: 1,3-dimethyl-5-(2-pyridin-3-ylmorpholin-4-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): 1.7677796
• LogD (pH = 7.4): 1.8233081
• Log P: 1.824076
• 摩尔折射率: 95.928 cm^3
• 极化性: 32.46526 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.99
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2