3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-3-ylmethyl)amino)propan-1-ol

• ChemBase编号: 780423
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(c1sc2c(n1)n(nc2C)C)Cc1cccnc1
• InChI: InChI=1S/C15H19N5OS/c1-11-13-14(19(2)18-11)17-15(22-13)20(7-4-8-21)10-12-5-3-6-16-9-12/h3,5-6,9,21H,4,7-8,10H2,1-2H3
• InChIKey: HJFLMDLJXYUIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-3-ylmethyl)amino)propan-1-ol
• IUPAC传统名: 3-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-3-ylmethyl)amino)propan-1-ol
• 别名: 3-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(pyridin-3-ylmethyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2802861
• LogD (pH = 7.4): 1.3516561
• Log P: 1.3526671
• 摩尔折射率: 98.341 cm^3
• 极化性: 33.116917 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.07
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6