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

• ChemBase编号: 449336
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nc2ccsc2c(=O)[nH]1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c1-23(11-15-21-14-7-10-27-17(14)19(26)22-15)16(25)12-24-9-8-20-18(24)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,22,26)
• InChIKey: SDPKELOGJNCVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.967991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0467031
• LogD (pH = 7.4): 1.580479
• Log P: 1.6092658
• 摩尔折射率: 114.432 cm^3
• 极化性: 38.921085 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: 1.21
• LOG S: -3.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5