5-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 648898
• 分子式: C10H12N8S
• 平均质量: 276.32088
• 单一同位素质量: 276.09056342
• SMILES: c12c(c(nc(n1)C)NCc1sc(nn1)N)cnn2C
• Canonical SMILES: Cc1nc(NCc2nnc(s2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H12N8S/c1-5-14-8(6-3-13-18(2)9(6)15-5)12-4-7-16-17-10(11)19-7/h3H,4H2,1-2H3,(H2,11,17)(H,12,14,15)
• InChIKey: CLOSGWZVMPXRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3,4-thiadiazol-2-amine
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.127623
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.334397
• LogD (pH = 7.4): -0.14507848
• Log P: -0.14203492
• 摩尔折射率: 86.4822 cm^3
• 极化性: 26.430294 Å^3
• 极化表面积: 107.43 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.15
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 3