1-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 843732
• 分子式: C16H20N8S
• 平均质量: 356.4486
• 单一同位素质量: 356.15316368
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1c2c(nc(n1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(NCCc2cn3c(n2)sc(n3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N8S/c1-4-5-13-20-14(12-8-18-23(3)15(12)21-13)17-7-6-11-9-24-16(19-11)25-10(2)22-24/h8-9H,4-7H2,1-3H3,(H,17,20,21)
• InChIKey: GRQVDKOCORGGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.176752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6685455
• LogD (pH = 7.4): 2.6734965
• Log P: 2.67356
• 摩尔折射率: 131.0472 cm^3
• 极化性: 36.30334 Å^3
• 极化表面积: 85.82 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: 1.87
• LOG S: -5.82
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 6