2-({[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 730568
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1nc(nc(c1)NC1CC1)N)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H17N7OS/c1-22(7-11-18-9-4-5-24-13(9)14(23)19-11)12-6-10(17-8-2-3-8)20-15(16)21-12/h4-6,8H,2-3,7H2,1H3,(H,18,19,23)(H3,16,17,20,21)
• InChIKey: RSFOSVSJGVREOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-({[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino}methyl)-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[[2-amino-6-(cyclopropylamino)pyrimidin-4-yl](methyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.970854
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.32255954
• LogD (pH = 7.4): 1.4256357
• Log P: 1.522548
• 摩尔折射率: 97.55 cm^3
• 极化性: 33.44373 Å^3
• 极化表面积: 108.53 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: 3
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5