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

• ChemBase编号: 638600
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(C(=O)N(Cc2nc3c(c(=O)[nH]2)scc3)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H19N5O2S/c1-4-6-21-10(2)11(8-17-21)16(23)20(3)9-13-18-12-5-7-24-14(12)15(22)19-13/h5,7-8H,4,6,9H2,1-3H3,(H,18,19,22)
• InChIKey: BVNVPTGPXFUAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.967244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1653858
• LogD (pH = 7.4): 1.1555455
• Log P: 1.1656408
• 摩尔折射率: 105.9762 cm^3
• 极化性: 33.878193 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.54
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5