N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 690101
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12c(sc(c1C)C(=O)NCc1n(nc(c1)C)C)nc([nH]c2=O)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H17N5O2S/c1-7-5-10(20(4)19-7)6-16-14(22)12-8(2)11-13(21)17-9(3)18-15(11)23-12/h5H,6H2,1-4H3,(H,16,22)(H,17,18,21)
• InChIKey: OAJHVZPOJYMZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64283276
• LogD (pH = 7.4): 0.64101315
• Log P: 0.6437601
• 摩尔折射率: 100.441 cm^3
• 极化性: 31.984142 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3