N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 539801
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1c2c(ncn1)scc2)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1ncnc2c1ccs2)C)C
• InChI: InChI=1S/C15H19N5S/c1-5-20-11(4)13(10(3)19-20)9(2)18-14-12-6-7-21-15(12)17-8-16-14/h6-9H,5H2,1-4H3,(H,16,17,18)
• InChIKey: CRJVQBHNQBKKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.111296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6019795
• LogD (pH = 7.4): 2.6169124
• Log P: 2.6171057
• 摩尔折射率: 98.9469 cm^3
• 极化性: 32.400883 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.97
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4