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

• ChemBase编号: 685158
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H19N5O2S/c1-8-4-11(22-19-8)5-10-6-21-7-12(10)16-15-17-14-13(23-15)9(2)18-20(14)3/h4,10,12H,5-7H2,1-3H3,(H,16,17)/t10-,12+/m1/s1
• InChIKey: JQONGGAQRPDLTM-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.562653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0591161
• LogD (pH = 7.4): 1.0596675
• Log P: 1.0596747
• 摩尔折射率: 99.2803 cm^3
• 极化性: 32.936535 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.8
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4