5-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 768053
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCc1c[nH]c(=O)[nH]c1=O)ncn2
• InChI: InChI=1S/C14H15N5O2S/c1-7-8(2)22-13-10(7)11(17-6-18-13)15-4-3-9-5-16-14(21)19-12(9)20/h5-6H,3-4H2,1-2H3,(H,15,17,18)(H2,16,19,20,21)
• InChIKey: LIQVSEIQBSSDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5772383
• LogD (pH = 7.4): 1.5853034
• Log P: 1.5864668
• 摩尔折射率: 85.2146 cm^3
• 极化性: 31.273113 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4