N-{[1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 776166
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2S/c1-10(20)16-7-11-3-2-5-19(8-11)9-13-17-12-4-6-22-14(12)15(21)18-13/h3-4,6H,2,5,7-9H2,1H3,(H,16,20)(H,17,18,21)
• InChIKey: GLNKEHCXKDTOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: N-({1-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.975904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28405154
• LogD (pH = 7.4): -0.11617524
• Log P: -0.10327278
• 摩尔折射率: 87.9714 cm^3
• 极化性: 32.042267 Å^3
• 极化表面积: 73.8 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: 2
• Log P: -0.92
• LOG S: -2.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4