1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 595088
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C16H19N5S/c1-9-5-10(2)21(19-9)13-6-20(7-13)15-14-11(3)12(4)22-16(14)18-8-17-15/h5,8,13H,6-7H2,1-4H3
• InChIKey: FNSAHMVPIIIBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5945282
• LogD (pH = 7.4): 3.6036434
• Log P: 3.6037605
• 摩尔折射率: 101.2894 cm^3
• 极化性: 33.354572 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.84
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2