N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 542300
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNc2nc3c(s2)c(nn3C)C)nc(c1)C
• InChI: InChI=1S/C14H18N6S/c1-8-7-9(2)17-11(16-8)5-6-15-14-18-13-12(21-14)10(3)19-20(13)4/h7H,5-6H2,1-4H3,(H,15,18)
• InChIKey: WKWKLDFNWLHPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.844416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7611426
• LogD (pH = 7.4): 1.7732154
• Log P: 1.7733713
• 摩尔折射率: 95.1628 cm^3
• 极化性: 31.379993 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.13
• LOG S: -3.22
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4