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

• ChemBase编号: 671979
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c12c(sc(c2CC)C)ncnc1NC(c1cn(nc1)C)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C15H19N5S/c1-5-12-10(3)21-15-13(12)14(16-8-17-15)19-9(2)11-6-18-20(4)7-11/h6-9H,5H2,1-4H3,(H,16,17,19)
• InChIKey: CTSHNQPQLOQQRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.030434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5253522
• LogD (pH = 7.4): 3.533117
• Log P: 3.533217
• 摩尔折射率: 99.1556 cm^3
• 极化性: 32.393616 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: 3.07
• LOG S: -4.02
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4