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

• ChemBase编号: 352744
• 分子式: C11H15N7S
• 平均质量: 277.3487
• 单一同位素质量: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C11H15N7S/c1-5-8-10(18(4)17-5)14-11(19-8)12-6(2)9-13-7(3)15-16-9/h6H,1-4H3,(H,12,14)(H,13,15,16)
• InChIKey: KLINHGTXYFZEFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5075793
• LogD (pH = 7.4): 1.4986227
• Log P: 1.5084808
• 摩尔折射率: 86.4122 cm^3
• 极化性: 27.4479 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: 0.96
• LOG S: -2.04
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3