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

• ChemBase编号: 783654
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1c(nc(cc1N(Cc1nc2c(c(=O)[nH]1)scc2)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H20N6OS/c1-5-10-8-13(20-16(17-10)21(2)3)22(4)9-12-18-11-6-7-24-14(11)15(23)19-12/h6-8H,5,9H2,1-4H3,(H,18,19,23)
• InChIKey: QHSTWBPHYNUPIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.983205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0811785
• LogD (pH = 7.4): 2.393769
• Log P: 2.5988533
• 摩尔折射率: 98.7781 cm^3
• 极化性: 34.755978 Å^3
• 极化表面积: 73.72 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: 2.28
• LOG S: -3.66
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5