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

• ChemBase编号: 623468
• 分子式: C12H16N6S2
• 平均质量: 308.42564
• 单一同位素质量: 308.08778654
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCSc1nccn1C)C
• InChI: InChI=1S/C12H16N6S2/c1-8-9-10(18(3)16-8)15-11(20-9)13-5-7-19-12-14-4-6-17(12)2/h4,6H,5,7H2,1-3H3,(H,13,15)
• InChIKey: KTMCJJPYFBRSGX-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)sulfanyl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.73465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6222743
• LogD (pH = 7.4): 1.7975583
• Log P: 1.8004516
• 摩尔折射率: 94.8687 cm^3
• 极化性: 31.372765 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.45
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5