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

• ChemBase编号: 794526
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c2c(nc(n1)C)scc2)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C14H17N5S/c1-4-11(12-5-7-15-19(12)3)18-13-10-6-8-20-14(10)17-9(2)16-13/h5-8,11H,4H2,1-3H3,(H,16,17,18)
• InChIKey: GCVCATFFDTZNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.541525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6801512
• LogD (pH = 7.4): 2.797089
• Log P: 2.7988105
• 摩尔折射率: 93.483 cm^3
• 极化性: 30.642046 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: 3.12
• LOG S: -3.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4