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

• ChemBase编号: 817537
• 分子式: C18H18N4OS2
• 平均质量: 370.49172
• 单一同位素质量: 370.09220322
• SMILES: [nH]1c(nc2c(c1=O)CSC2)c1ccc(CN(Cc2nccs2)C)cc1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)c1nc2CSCc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N4OS2/c1-22(9-16-19-6-7-25-16)8-12-2-4-13(5-3-12)17-20-15-11-24-10-14(15)18(23)21-17/h2-7H,8-11H2,1H3,(H,20,21,23)
• InChIKey: CWZIBHJHFDUJGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.989568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71929437
• LogD (pH = 7.4): 1.8272157
• Log P: 1.9101319
• 摩尔折射率: 103.827 cm^3
• 极化性: 39.08544 Å^3
• 极化表面积: 57.59 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: 0.72
• LOG S: -2.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5