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

• ChemBase编号: 741402
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(COC1)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1(C)COC1)C
• InChI: InChI=1S/C11H16N4OS/c1-7-8-9(15(3)14-7)13-10(17-8)12-4-11(2)5-16-6-11/h4-6H2,1-3H3,(H,12,13)
• InChIKey: QUQSDHLQYOBBPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.727637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0626714
• LogD (pH = 7.4): 1.0632014
• Log P: 1.0632082
• 摩尔折射率: 78.6744 cm^3
• 极化性: 25.630163 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.13
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3