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

• ChemBase编号: 465634
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C16H19N5O2S/c1-4-5-10-8-12(21(3)19-10)16(23)20(2)9-13-17-11-6-7-24-14(11)15(22)18-13/h6-8H,4-5,9H2,1-3H3,(H,17,18,22)
• InChIKey: WVDYZTSVUBCTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.967233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2829233
• LogD (pH = 7.4): 1.2731322
• Log P: 1.283225
• 摩尔折射率: 105.2508 cm^3
• 极化性: 33.87783 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: -0.06
• LOG S: -2.98
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5