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

• ChemBase编号: 530655
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1nc(nc(c1)OC(C)C)N)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(Cc1nc2ccsc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C15H18N6O2S/c1-8(2)23-12-6-11(19-15(16)20-12)21(3)7-10-17-9-4-5-24-13(9)14(22)18-10/h4-6,8H,7H2,1-3H3,(H2,16,19,20)(H,17,18,22)
• InChIKey: QEQXTJLOZRRDCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.970487
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0498916
• LogD (pH = 7.4): 2.1136954
• Log P: 2.199917
• 摩尔折射率: 95.7756 cm^3
• 极化性: 33.72211 Å^3
• 极化表面积: 105.73 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.54
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 5