2-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenyl]-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one

• ChemBase编号: 330683
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: [nH]1c(nc2c(c1=O)CSC2)c1ccc(CN(Cc2n(ccn2)CC)C)cc1
• Canonical SMILES: CCn1ccnc1CN(Cc1ccc(cc1)c1nc2CSCc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H23N5OS/c1-3-25-9-8-21-18(25)11-24(2)10-14-4-6-15(7-5-14)19-22-17-13-27-12-16(17)20(26)23-19/h4-9H,3,10-13H2,1-2H3,(H,22,23,26)
• InChIKey: RZSKBJADSLUTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenyl]-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)phenyl]-3H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• 别名: 2-(4-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}phenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.989927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56278026
• LogD (pH = 7.4): 1.6203859
• Log P: 1.7133532
• 摩尔折射率: 111.2187 cm^3
• 极化性: 41.720448 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6