N-[(2-ethoxypyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 413785
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H17N5OS/c1-4-20-13-10(6-5-7-15-13)8-16-14-17-12-11(21-14)9(2)18-19(12)3/h5-7H,4,8H2,1-3H3,(H,16,17)
• InChIKey: KUANOXGMRPMFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.920206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1400166
• LogD (pH = 7.4): 2.1411235
• Log P: 2.1411378
• 摩尔折射率: 94.4738 cm^3
• 极化性: 31.339752 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.62
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5