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

• ChemBase编号: 736894
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O2S/c1-22(2)15(11-4-6-12(19)7-5-11)18(25)23(3)10-14-20-13-8-9-26-16(13)17(24)21-14/h4-9,15H,10H2,1-3H3,(H,20,21,24)
• InChIKey: SABPYBFIIYUETK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.972788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20818797
• LogD (pH = 7.4): 1.6020013
• Log P: 1.689418
• 摩尔折射率: 99.9833 cm^3
• 极化性: 36.763973 Å^3
• 极化表面积: 65.01 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: 1.3
• LOG S: -3.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5