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

• ChemBase编号: 568410
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1nc(nc(c1)N1CCOCC1)N)C
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H19N7O2S/c1-22(9-11-18-10-2-7-26-14(10)15(24)19-11)12-8-13(21-16(17)20-12)23-3-5-25-6-4-23/h2,7-8H,3-6,9H2,1H3,(H2,17,20,21)(H,18,19,24)
• InChIKey: NZGXVJFXMHQTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.969908
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.426964
• LogD (pH = 7.4): 1.4056956
• Log P: 1.4737488
• 摩尔折射率: 103.6481 cm^3
• 极化性: 36.00963 Å^3
• 极化表面积: 108.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.69
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 4