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

• ChemBase编号: 731699
• 分子式: C10H13N7S
• 平均质量: 263.32212
• 单一同位素质量: 263.09531445
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(n1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C10H13N7S/c1-5-8-9(17(3)16-5)13-10(18-8)11-4-7-12-6(2)14-15-7/h4H2,1-3H3,(H,11,13)(H,12,14,15)
• InChIKey: AQHXYQOCAMKJSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9830236
• LogD (pH = 7.4): 0.9745303
• Log P: 0.983985
• 摩尔折射率: 81.9183 cm^3
• 极化性: 25.619612 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.64
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3