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

• ChemBase编号: 851466
• 分子式: C13H17N7S2
• 平均质量: 335.45098
• 单一同位素质量: 335.09868558
• SMILES: c12c(c(nc(n1)C)NCCCSc1sc(nn1)C)cnn2C
• Canonical SMILES: Cc1nc(NCCCSc2nnc(s2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H17N7S2/c1-8-16-11(10-7-15-20(3)12(10)17-8)14-5-4-6-21-13-19-18-9(2)22-13/h7H,4-6H2,1-3H3,(H,14,16,17)
• InChIKey: KMWVMBTUDSWFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.557327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3647753
• LogD (pH = 7.4): 1.3650898
• Log P: 1.3650938
• 摩尔折射率: 104.0454 cm^3
• 极化性: 33.770714 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6