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

• ChemBase编号: 544314
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1n(ncc1)C
• Canonical SMILES: Cn1nccc1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N5S/c1-9-10(2)20-14-12(9)13(16-8-17-14)15-6-4-11-5-7-18-19(11)3/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
• InChIKey: PWHQZEUXGLAQHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.280378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6425223
• LogD (pH = 7.4): 2.6519132
• Log P: 2.6520343
• 摩尔折射率: 94.8787 cm^3
• 极化性: 30.480124 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: 2.94
• LOG S: -3.81
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4