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

• ChemBase编号: 834718
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c(nn(c1)C)C)C(Nc1c2c(nc(n1)C)ccs2)C
• Canonical SMILES: Cn1nc(c(c1)C(Nc1nc(C)nc2c1scc2)C)C
• InChI: InChI=1S/C14H17N5S/c1-8(11-7-19(4)18-9(11)2)15-14-13-12(5-6-20-13)16-10(3)17-14/h5-8H,1-4H3,(H,15,16,17)
• InChIKey: LNXWVKJPDZTSPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.035732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5814347
• LogD (pH = 7.4): 2.6627731
• Log P: 2.6639144
• 摩尔折射率: 93.3484 cm^3
• 极化性: 31.21368 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.95
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3