3-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 587712
• 分子式: C12H15N3O2S2
• 平均质量: 297.3964
• 单一同位素质量: 297.06056874
• SMILES: S1(=O)(=O)CC(CNc2c3c(nc(n2)C)ccs3)CC1
• Canonical SMILES: Cc1nc(NCC2CCS(=O)(=O)C2)c2c(n1)ccs2
• InChI: InChI=1S/C12H15N3O2S2/c1-8-14-10-2-4-18-11(10)12(15-8)13-6-9-3-5-19(16,17)7-9/h2,4,9H,3,5-7H2,1H3,(H,13,14,15)
• InChIKey: VTSVEMYUHIBJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.133186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8639969
• LogD (pH = 7.4): 0.95526415
• Log P: 0.9565622
• 摩尔折射率: 76.7703 cm^3
• 极化性: 30.291834 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.63
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3