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

• ChemBase编号: 523045
• 分子式: C12H16N6S
• 平均质量: 276.36064
• 单一同位素质量: 276.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1n(ccn1)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1nccn1C)C
• InChI: InChI=1S/C12H16N6S/c1-8-10-11(18(3)16-8)15-12(19-10)14-5-4-9-13-6-7-17(9)2/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: ZHGVXJNYDDQDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.00853354
• LogD (pH = 7.4): 0.822343
• Log P: 0.9806013
• 摩尔折射率: 86.9833 cm^3
• 极化性: 28.226364 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.18
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4