6-ethyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 327645
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(c(nc(n1)CC)NCCCc1c(ncs1)C)cnn2C
• Canonical SMILES: CCc1nc(NCCCc2scnc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H20N6S/c1-4-13-19-14(11-8-18-21(3)15(11)20-13)16-7-5-6-12-10(2)17-9-22-12/h8-9H,4-7H2,1-3H3,(H,16,19,20)
• InChIKey: NQIHOQVKCVVCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.558252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5254314
• LogD (pH = 7.4): 2.527594
• Log P: 2.5276217
• 摩尔折射率: 101.3712 cm^3
• 极化性: 33.27734 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.28
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6