N,4-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 776281
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O2S2/c1-8(2)15-17-9(3)12(24-15)16(22)20(4)7-11-18-10-5-6-23-13(10)14(21)19-11/h5-6,8H,7H2,1-4H3,(H,18,19,21)
• InChIKey: HGUIIERAYZXCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.967225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9478241
• LogD (pH = 7.4): 1.9379572
• Log P: 1.9480784
• 摩尔折射率: 95.8766 cm^3
• 极化性: 34.88189 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4