N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 748449
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H19N5OS/c1-9-10(2)22-15-13(9)14(16-8-17-15)19-11(7-21-4)12-5-6-18-20(12)3/h5-6,8,11H,7H2,1-4H3,(H,16,17,19)
• InChIKey: SYLDGTNPRMWKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.049818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5973082
• LogD (pH = 7.4): 2.60477
• Log P: 2.604866
• 摩尔折射率: 100.727 cm^3
• 极化性: 33.102367 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.14
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5